Ba39Li80N9
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-647275 · Space group: I-42m (#121)
Basic Information
Formula
Ba39Li80N9
MP-ID
mp-647275
Elements
3
Sites
128
Density
2.5358
g/cm³
Volume
3,953.39
ų
Cell a
15.7879
Å
Cell b
15.7879
Å
Cell c
19.3956
Å
α Angle
114.02
°
β Angle
114.02
°
γ Angle
90.00
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.25 | 14.1341 | 2.0 | (1,0,0) |
| 9.69 | 9.1291 | 42.2 | (1,1,0) |
| 11.16 | 7.9303 | 51.7 | (0,0,2) |
| 11.21 | 7.8940 | 100.0 | (2,0,-1) |
| 12.84 | 6.8919 | 2.4 | (2,-1,0) |
| 13.70 | 6.4651 | 3.0 | (1,1,1) |
| 15.09 | 5.8718 | 12.8 | (2,1,0) |
| 16.84 | 5.2653 | 5.5 | (2,2,-1) |
| 18.57 | 4.7781 | 18.4 | (1,1,2) |
| 18.63 | 4.7622 | 36.9 | (3,1,-1) |
| 18.80 | 4.7191 | 8.6 | (2,1,1) |
| 19.45 | 4.5645 | 58.4 | (2,2,0) |
| 20.22 | 4.3927 | 2.5 | (2,0,2) |
| 20.47 | 4.3377 | 6.3 | (3,-2,0) |
| 21.03 | 4.2250 | 4.5 | (3,1,0) |
| 21.03 | 4.2250 | 4.5 | (3,-1,-3) |
| 21.94 | 4.0505 | 5.4 | (3,0,1) |
| 21.97 | 4.0456 | 11.5 | (3,2,-1) |
| 22.53 | 3.9470 | 2.1 | (4,0,-2) |
| 23.17 | 3.8384 | 6.1 | (2,2,1) |
| 23.22 | 3.8302 | 4.6 | (4,0,-1) |
| 23.32 | 3.8137 | 6.4 | (2,1,2) |
| 23.40 | 3.8015 | 11.9 | (4,-1,-1) |
| 23.81 | 3.7365 | 5.7 | (1,1,3) |
Energy Properties
Formation Energy/atom
-0.06782
eV/atom
Energy/atom
-2.43187
eV/atom
Energy above Hull
0.0609
eV/atom
Uncorrected Energy
-2.4065
eV/atom
Volume/atom
30.89
ų
c/a Ratio
1.2285
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.0840
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000270
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.625
Element Family
Alkali-AlkEarth
Solute Fraction
0.375
Interstitial Fraction
0.070
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0048
J/mol·K
Ω Parameter
0.1651
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.860%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5358
smaller = more stable mixing
VEC
1.586
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.141
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7669
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.513
Family
Interstitial Alloy
Matrix Element
Li · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-647275
Reference Citation
The crystal structure and related material properties of Ba39Li80N9 were obtained from the Materials Project database (MP-ID: mp-647275, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ba39Li80N9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.78792226
_cell_length_b 15.78792218
_cell_length_c 19.39555475
_cell_angle_alpha 114.01642054
_cell_angle_beta 114.01642039
_cell_angle_gamma 90.00000043
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba39Li80N9
_chemical_formula_sum 'Ba39 Li80 N9'
_cell_volume 3953.38669771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 1.00000000 0.82113337 1.00000000 1.0
Ba Ba1 1 0.07384090 0.74658402 0.49922386 1.0
Ba Ba2 1 0.82431816 0.36529890 0.91015851 1.0
Ba Ba3 1 0.92615910 0.24736016 0.50077614 1.0
Ba Ba4 1 0.08674677 0.08674677 0.17349354 1.0
Ba Ba5 1 0.24736016 0.92615910 0.50077614 1.0
Ba Ba6 1 0.63470110 0.91415965 0.08984149 1.0
Ba Ba7 1 0.90633612 0.69656544 0.60290157 1.0
Ba Ba8 1 0.22382932 0.40480203 0.62863135 1.0
Ba Ba9 1 0.30343456 0.30343456 0.39709843 1.0
Ba Ba10 1 0.36529890 0.82431816 0.91015851 1.0
Ba Ba11 1 0.42538295 0.75263984 0.49922386 1.0
Ba Ba12 1 0.17568184 0.45514039 0.08984149 1.0
Ba Ba13 1 0.55863921 0.32255148 0.88119070 1.0
Ba Ba14 1 0.33972371 0.83972371 0.67944742 1.0
Ba Ba15 1 0.69656544 0.90633612 0.60290157 1.0
Ba Ba16 1 0.16027629 0.66027629 0.32055258 1.0
Ba Ba17 1 0.09366388 0.09366388 0.39709843 1.0
Ba Ba18 1 0.83972371 0.33972371 0.67944742 1.0
Ba Ba19 1 0.32255148 0.55863921 0.88119070 1.0
Ba Ba20 1 0.77617068 0.77617068 0.37136865 1.0
Ba Ba21 1 0.54485961 0.08584035 0.91015851 1.0
Ba Ba22 1 0.08584035 0.54485961 0.91015851 1.0
Ba Ba23 1 0.57461705 0.25341598 0.50077614 1.0
Ba Ba24 1 0.74658402 0.07384090 0.49922386 1.0
Ba Ba25 1 0.00000000 0.17886663 0.00000000 1.0
Ba Ba26 1 0.17886663 0.00000000 0.00000000 1.0
Ba Ba27 1 0.67744852 0.67744852 0.11880930 1.0
Ba Ba28 1 0.91415965 0.63470110 0.08984149 1.0
Ba Ba29 1 0.44136079 0.44136079 0.11880931 1.0
Ba Ba30 1 0.82113337 1.00000000 1.00000000 1.0
Ba Ba31 1 0.66027629 0.16027629 0.32055258 1.0
Ba Ba32 1 0.25341598 0.57461705 0.50077614 1.0
Ba Ba33 1 0.40480203 0.22382932 0.62863135 1.0
Ba Ba34 1 0.75263984 0.42538295 0.49922386 1.0
Ba Ba35 1 0.45514039 0.17568184 0.08984149 1.0
Ba Ba36 1 0.50000000 0.50000000 0.00000000 1.0
Ba Ba37 1 0.91325323 0.91325323 0.82650646 1.0
Ba Ba38 1 0.59519797 0.59519797 0.37136865 1.0
Li Li39 1 0.50872203 0.50872203 0.49998298 1.0
Li Li40 1 0.46398641 0.46398641 0.62299513 1.0
Li Li41 1 0.87715429 0.62412481 0.75055971 1.0
Li Li42 1 0.57507512 0.80617863 0.85139943 1.0
Li Li43 1 0.75456673 0.45989520 0.08131892 1.0
Li Li44 1 0.31575530 0.05582474 0.37158004 1.0
Li Li45 1 0.00603903 0.47495502 0.33543367 1.0
Li Li46 1 0.62412481 0.87715429 0.75055971 1.0
Li Li47 1 0.47495502 0.00603903 0.33543367 1.0
Li Li48 1 0.45989520 0.75456673 0.08131892 1.0
Li Li49 1 0.90354712 0.90354712 0.17437461 1.0
Li Li50 1 0.33202768 0.09782437 0.73152710 1.0
Li Li51 1 0.83207581 0.97474897 0.31682756 1.0
Li Li52 1 0.95477921 0.42492488 0.14860057 1.0
Li Li53 1 0.04522079 0.27632431 0.85139943 1.0
Li Li54 1 0.52833532 0.68815377 0.21648908 1.0
Li Li55 1 0.87340543 0.12643490 0.75055971 1.0
Li Li56 1 0.72367569 0.19382137 0.14860057 1.0
Li Li57 1 0.97474897 0.83207581 0.31682756 1.0
Li Li58 1 0.09782437 0.33202768 0.73152710 1.0
Li Li59 1 0.02525103 0.51524826 0.68317244 1.0
Li Li60 1 0.39949942 0.63370273 0.73152710 1.0
Li Li61 1 0.80617863 0.57507512 0.85139943 1.0
Li Li62 1 0.13952134 0.99396097 0.66456633 1.0
Li Li63 1 0.84099127 0.53601359 0.37700487 1.0
Li Li64 1 0.53601359 0.84099127 0.37700487 1.0
Li Li65 1 0.16792419 0.65792141 0.68317244 1.0
Li Li66 1 0.24825743 0.78559964 0.03385707 1.0
Li Li67 1 0.67060536 0.52504498 0.66456633 1.0
Li Li68 1 0.36629727 0.66797232 0.26847290 1.0
Li Li69 1 0.99126095 0.99126095 0.49998298 1.0
Li Li70 1 0.37587519 0.12659457 0.24944029 1.0
Li Li71 1 0.93293457 0.25928384 0.19221841 1.0
Li Li72 1 0.75174257 0.75174257 0.96614293 1.0
Li Li73 1 0.24543327 0.37857629 0.91868108 1.0
Li Li74 1 0.32939464 0.86047866 0.33543367 1.0
Li Li75 1 0.12284571 0.87356510 0.24944029 1.0
Li Li76 1 0.68815377 0.52833532 0.21648908 1.0
Li Li77 1 0.49127797 0.00873905 0.50001702 1.0
Li Li78 1 0.78559964 0.24825743 0.03385707 1.0
Li Li79 1 0.67324781 0.54010480 0.91868108 1.0
Li Li80 1 0.12643490 0.87340543 0.75055971 1.0
Li Li81 1 0.86047866 0.32939464 0.33543367 1.0
Li Li82 1 0.48475174 0.34207859 0.31682756 1.0
Li Li83 1 0.65792141 0.16792419 0.68317244 1.0
Li Li84 1 0.72917251 0.09645288 0.82562539 1.0
Li Li85 1 0.90217563 0.60050058 0.26847290 1.0
Li Li86 1 0.25928384 0.93293457 0.19221841 1.0
Li Li87 1 0.60435326 0.60435326 0.79111007 1.0
Li Li88 1 0.74071616 0.74071616 0.80778159 1.0
Li Li89 1 0.19382137 0.72367569 0.14860057 1.0
Li Li90 1 0.52504498 0.67060536 0.66456633 1.0
Li Li91 1 0.00873905 0.49127797 0.50001702 1.0
Li Li92 1 0.06706543 0.06706543 0.80778159 1.0
Li Li93 1 0.81324318 0.39564674 0.20888993 1.0
Li Li94 1 0.37857629 0.24543327 0.91868108 1.0
Li Li95 1 0.94417526 0.94417526 0.62841996 1.0
Li Li96 1 0.31184623 0.31184623 0.78351092 1.0
Li Li97 1 0.39564674 0.81324318 0.20888993 1.0
Li Li98 1 0.99396097 0.13952134 0.66456633 1.0
Li Li99 1 0.62142371 0.32675219 0.08131892 1.0
Li Li100 1 0.54010480 0.67324781 0.91868108 1.0
Li Li101 1 0.27632431 0.04522079 0.85139943 1.0
Li Li102 1 0.32675219 0.62142371 0.08131892 1.0
Li Li103 1 0.60050058 0.90217563 0.26847290 1.0
Li Li104 1 0.51524826 0.02525103 0.68317244 1.0
Li Li105 1 0.34207859 0.48475174 0.31682756 1.0
Li Li106 1 0.18675682 0.18675682 0.79111007 1.0
Li Li107 1 0.47166468 0.47166468 0.78351092 1.0
Li Li108 1 0.63370273 0.39949942 0.73152710 1.0
Li Li109 1 0.27082749 0.27082749 0.17437461 1.0
Li Li110 1 0.21440036 0.21440036 0.96614293 1.0
Li Li111 1 0.68424470 0.68424470 0.62841996 1.0
Li Li112 1 0.09645288 0.72917251 0.82562539 1.0
Li Li113 1 0.66797232 0.36629727 0.26847290 1.0
Li Li114 1 0.87356510 0.12284571 0.24944029 1.0
Li Li115 1 0.42492488 0.95477921 0.14860057 1.0
Li Li116 1 0.15900873 0.15900873 0.62299513 1.0
Li Li117 1 0.05582474 0.31575530 0.37158004 1.0
Li Li118 1 0.12659457 0.37587519 0.24944029 1.0
N N119 1 0.50000000 0.31285668 1.00000000 1.0
N N120 1 0.59152794 0.59152794 0.18305588 1.0
N N121 1 0.31285668 0.50000000 1.00000000 1.0
N N122 1 0.68714332 0.50000000 0.00000000 1.0
N N123 1 0.25000000 0.75000000 0.50000000 1.0
N N124 1 0.00000000 0.00000000 0.00000000 1.0
N N125 1 0.50000000 0.68714332 0.00000000 1.0
N N126 1 0.75000000 0.25000000 0.50000000 1.0
N N127 1 0.40847206 0.40847206 0.81694412 1.0
