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Ba2BrN

Elasticity Data ELA

MP-ID: mp-1018098 · Space group: R-3m (#166)

Basic Information

Formula
Ba2BrN
MP-ID
mp-1018098
Elements
3
Sites
4
Density
5.1247
g/cm³
Volume
119.42
ų
Cell a
4.1678
Å
Cell b
4.1678
Å
Cell c
8.2953
Å
α Angle
75.45
°
β Angle
75.45
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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)
2θd (Å)Ihkl
11.15 7.9386 3.8 (0,0,1)
22.40 3.9693 4.3 (0,0,2)
24.95 3.5687 4.9 (1,0,0)
24.95 3.5687 9.8 (1,1,1)
25.79 3.4542 20.8 (1,1,0)
25.79 3.4542 10.4 (1,0,1)
28.93 3.0866 100.0 (1,0,-1)
31.09 2.8768 28.4 (1,1,-1)
31.09 2.8768 14.2 (1,0,2)
33.88 2.6462 20.7 (0,0,3)
36.29 2.4758 10.8 (1,0,-2)
39.23 2.2966 13.6 (1,1,-2)
39.23 2.2966 6.8 (1,0,3)
43.42 2.0839 39.9 (2,1,1)
49.07 1.8567 8.0 (1,1,-3)
49.39 1.8451 1.1 (2,1,-1)
49.39 1.8451 2.3 (1,2,-1)
50.73 1.7996 2.2 (2,2,1)
51.20 1.7843 5.0 (2,0,0)
53.02 1.7271 11.7 (2,2,0)
53.02 1.7271 5.9 (2,0,2)
54.36 1.6876 8.8 (2,0,-1)
56.18 1.6372 9.7 (2,1,-2)
56.18 1.6372 19.4 (1,2,-2)
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Energy Properties

Formation Energy/atom
-1.27802
eV/atom
Energy/atom
-4.73131
eV/atom
Energy above Hull
0.0462
eV/atom
Uncorrected Energy
-20.2320
eV/atom
Volume/atom
29.86
ų
c/a Ratio
1.9903

Electronic Properties

Metallic
Non-metal
Band Gap
1.139
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
37.437
GPa
GVRH
16.787
GPa
Young's Modulus E
43.812
GPa
Poisson Ratio ν
0.305
Pugh Ratio K/G
2.230
Vickers Hardness Est.
1.075
GPa
Ductility
Brittle
Anisotropy
0.783
Lame λ
26.246
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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7830
Homogeneous Poisson ν
0.3050
Debye Temperature
577.2
K
Sound Velocity
2,022.9
m/s
Homogeneity
0.3050

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1018098
Reference Citation

The crystal structure and related material properties of Ba2BrN were obtained from the Materials Project database (MP-ID: mp-1018098, 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_Ba2BrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16782317
_cell_length_b   4.16782324
_cell_length_c   8.29527367
_cell_angle_alpha   75.45047565
_cell_angle_beta   75.45048208
_cell_angle_gamma   59.99999942
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BrN
_chemical_formula_sum   'Ba2 Br1 N1'
_cell_volume   119.42436612
_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  0.22865860  0.22865860  0.31402221  1.0
  Ba  Ba1  1  0.77134140  0.77134140  0.68597779  1.0
  Br  Br2  1  0.00000000  0.00000000  -0.00000000  1.0
  N  N3  1  0.50000000  0.50000000  0.50000000  1.0
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