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
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.625
Element Family
Alkali-AlkEarth
Solute Fraction
0.375
Interstitial Fraction
0.070
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
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
3D Crystal Structure Rendering
Loading 3D structure…
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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
