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Ba2LiN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-605860 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Ba2LiN
MP-ID
mp-605860
Elements
3
Sites
32
Density
3.7051
g/cm³
Volume
1,059.85
ų
Cell a
8.2686
Å
Cell b
8.2686
Å
Cell c
15.5017
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/nmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.42 7.7508 28.6 (0,0,2)
12.13 7.2956 10.3 (1,0,1)
15.67 5.6549 7.9 (1,0,2)
22.25 3.9947 55.8 (2,0,1)
22.95 3.8754 30.6 (0,0,4)
27.63 3.2282 100.0 (2,0,3)
29.71 3.0071 1.3 (2,1,3)
30.58 2.9234 50.5 (2,2,0)
32.74 2.7353 8.5 (2,2,2)
33.01 2.7137 1.9 (3,0,1)
33.50 2.6754 1.9 (2,1,4)
34.54 2.5969 2.4 (3,0,2)
34.72 2.5836 13.4 (0,0,6)
36.43 2.4660 1.6 (1,0,6)
38.58 2.3339 27.6 (2,2,4)
39.73 2.2686 5.2 (3,2,1)
40.15 2.2461 2.0 (3,0,4)
41.04 2.1991 5.9 (3,2,2)
42.25 2.1391 1.7 (1,0,7)
43.79 2.0672 16.4 (4,0,0)
43.96 2.0599 1.8 (3,0,5)
45.41 1.9973 3.0 (4,0,2)
46.52 1.9521 19.3 (2,0,7)
46.93 1.9359 20.1 (2,2,6)
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Energy Properties

Formation Energy/atom
-0.36416
eV/atom
Energy/atom
-3.88545
eV/atom
Energy above Hull
0.0549
eV/atom
Uncorrected Energy
-3.7952
eV/atom
Volume/atom
33.12
ų
c/a Ratio
1.8748

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
4.7500
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.004480
μB/ų

Elastic Properties

KVRH
16.114
GPa
GVRH
6.403
GPa
Young's Modulus E
16.962
GPa
Poisson Ratio ν
0.325
Pugh Ratio K/G
2.517
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.483
Lame λ
11.845
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.1521
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.063%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9187
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.757
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.472
Family
Interstitial Alloy
Matrix Element
Ba · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4830
Homogeneous Poisson ν
0.3250
Debye Temperature
329.9
K
Sound Velocity
1,473.0
m/s
Homogeneity
0.3250

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-605860
Reference Citation

The crystal structure and related material properties of Ba2LiN were obtained from the Materials Project database (MP-ID: mp-605860, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba2LiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26862700
_cell_length_b   8.26862700
_cell_length_c   15.50168600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiN
_chemical_formula_sum   'Ba16 Li8 N8'
_cell_volume   1059.85325535
_cell_formula_units_Z   8
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  0.00000000  0.77257100  0.41006500  1.0
  Ba  Ba1  1  0.00000000  0.22742900  0.41006500  1.0
  Ba  Ba2  1  0.78041100  0.50000000  0.60540000  1.0
  Ba  Ba3  1  0.77257100  0.00000000  0.58993500  1.0
  Ba  Ba4  1  0.50000000  0.72742900  0.08993500  1.0
  Ba  Ba5  1  0.27257100  0.50000000  0.91006500  1.0
  Ba  Ba6  1  0.00000000  0.71958900  0.10540000  1.0
  Ba  Ba7  1  0.50000000  0.27257100  0.08993500  1.0
  Ba  Ba8  1  0.28041100  0.00000000  0.89460000  1.0
  Ba  Ba9  1  0.21958900  0.50000000  0.60540000  1.0
  Ba  Ba10  1  0.00000000  0.28041100  0.10540000  1.0
  Ba  Ba11  1  0.50000000  0.21958900  0.39460000  1.0
  Ba  Ba12  1  0.22742900  0.00000000  0.58993500  1.0
  Ba  Ba13  1  0.71958900  0.00000000  0.89460000  1.0
  Ba  Ba14  1  0.72742900  0.50000000  0.91006500  1.0
  Ba  Ba15  1  0.50000000  0.78041100  0.39460000  1.0
  Li  Li16  1  0.74356500  0.50000000  0.21884600  1.0
  Li  Li17  1  0.50000000  0.25643500  0.78115400  1.0
  Li  Li18  1  0.00000000  0.24356500  0.71884600  1.0
  Li  Li19  1  0.50000000  0.74356500  0.78115400  1.0
  Li  Li20  1  0.75643500  0.00000000  0.28115400  1.0
  Li  Li21  1  0.24356500  0.00000000  0.28115400  1.0
  Li  Li22  1  0.00000000  0.75643500  0.71884600  1.0
  Li  Li23  1  0.25643500  0.50000000  0.21884600  1.0
  N  N24  1  0.25675500  0.00000000  0.41124300  1.0
  N  N25  1  0.00000000  0.25675500  0.58875700  1.0
  N  N26  1  0.74324500  0.00000000  0.41124300  1.0
  N  N27  1  0.50000000  0.24324500  0.91124300  1.0
  N  N28  1  0.24324500  0.50000000  0.08875700  1.0
  N  N29  1  0.50000000  0.75675500  0.91124300  1.0
  N  N30  1  0.00000000  0.74324500  0.58875700  1.0
  N  N31  1  0.75675500  0.50000000  0.08875700  1.0
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