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BrCl

Elasticity Data ELA

MP-ID: mp-864928 · Space group: P6_3mc (#186)

Basic Information

Formula
BrCl
MP-ID
mp-864928
Elements
2
Sites
4
Density
2.4017
g/cm³
Volume
159.52
ų
Cell a
4.3948
Å
Cell b
4.3948
Å
Cell c
9.5370
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
18.61 4.7685 11.2 (0,0,0,2)
23.37 3.8060 32.0 (1,0,-1,0)
25.19 3.5349 100.0 (1,0,-1,1)
30.04 2.9747 5.4 (1,0,-1,2)
36.84 2.4399 22.2 (1,0,-1,3)
37.73 2.3842 10.6 (0,0,0,4)
41.08 2.1974 17.7 (2,-1,-1,0)
41.08 2.1974 8.8 (1,1,-2,0)
44.86 2.0205 9.5 (1,0,-1,4)
45.45 1.9957 7.4 (2,-1,-1,2)
47.80 1.9030 4.2 (2,0,-2,0)
48.80 1.8662 15.2 (2,0,-2,1)
51.72 1.7674 1.3 (2,0,-2,2)
53.76 1.7052 14.9 (1,0,-1,5)
56.35 1.6328 6.3 (2,0,-2,3)
56.99 1.6158 17.9 (2,-1,-1,4)
62.44 1.4873 3.4 (2,0,-2,4)
63.42 1.4667 1.1 (1,0,-1,6)
64.81 1.4385 3.2 (3,-1,-2,0)
65.64 1.4224 12.1 (3,-1,-2,1)
68.08 1.3772 1.2 (3,-1,-2,2)
69.81 1.3472 6.7 (2,0,-2,5)
72.06 1.3106 6.0 (3,-1,-2,3)
73.54 1.2879 3.0 (2,-1,-1,6)
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Energy Properties

Formation Energy/atom
-0.26356
eV/atom
Energy/atom
-2.00631
eV/atom
Energy above Hull
0.0960
eV/atom
Uncorrected Energy
-1.6993
eV/atom
Volume/atom
39.88
ų
c/a Ratio
2.1701

Electronic Properties

Metallic
Non-metal
Band Gap
1.357
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
1.808
GPa
GVRH
2.040
GPa
Young's Modulus E
4.447
GPa
Poisson Ratio ν
0.090
Pugh Ratio K/G
0.886
Vickers Hardness Est.
0.495
GPa
Ductility
Ductile
Anisotropy
9.164
Lame λ
0.448
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
9.1640
Homogeneous Poisson ν
0.0900
Homogeneity
0.0900

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-864928
Reference Citation

The crystal structure and related material properties of BrCl were obtained from the Materials Project database (MP-ID: mp-864928, 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_BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39476823
_cell_length_b   4.39476823
_cell_length_c   9.53695000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000350
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BrCl
_chemical_formula_sum   'Br2 Cl2'
_cell_volume   159.51887393
_cell_formula_units_Z   2
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
  Br  Br0  1  0.66666700  0.33333300  0.57395300  1.0
  Br  Br1  1  0.33333300  0.66666700  0.07395300  1.0
  Cl  Cl2  1  0.66666700  0.33333300  0.80104700  1.0
  Cl  Cl3  1  0.33333300  0.66666700  0.30104700  1.0
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