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CrBr2

Traditional Materials TRA

MP-ID: mp-567624 · Space group: C2/m (#12)

Basic Information

Formula
CrBr2
MP-ID
mp-567624
Elements
2
Sites
3
Density
3.9665
g/cm³
Volume
88.67
ų
Cell a
4.1684
Å
Cell b
4.1684
Å
Cell c
6.5067
Å
α Angle
84.24
°
β Angle
84.24
°
γ Angle
52.12
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.70 6.4660 57.2 (0,0,1)
26.26 3.3933 100.0 (1,1,1)
27.14 3.2859 8.7 (1,0,0)
27.59 3.2330 22.8 (0,0,2)
28.99 3.0799 20.7 (1,1,-1)
29.89 2.9895 24.1 (1,0,1)
31.13 2.8727 88.7 (1,0,-1)
34.66 2.5879 18.2 (1,1,2)
38.07 2.3635 26.1 (1,0,2)
38.89 2.3158 3.0 (1,1,-2)
40.08 2.2497 46.4 (1,0,-2)
44.09 2.0539 46.1 (2,1,0)
46.26 1.9626 3.4 (1,1,3)
47.68 1.9073 15.0 (2,1,-1)
48.96 1.8606 3.3 (2,2,0)
49.41 1.8444 33.6 (1,0,3)
49.80 1.8311 17.9 (1,-1,0)
50.39 1.8111 8.8 (2,1,2)
51.30 1.7808 16.3 (1,1,-3)
51.87 1.7628 1.1 (1,0,-3)
51.90 1.7618 3.2 (1,-1,1)
52.69 1.7372 4.5 (2,2,-1)
54.05 1.6966 9.0 (2,2,2)
55.15 1.6653 3.9 (2,1,-2)
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Energy Properties

Formation Energy/atom
-1.00489
eV/atom
Energy/atom
-5.31387
eV/atom
Energy above Hull
0.0773
eV/atom
Uncorrected Energy
-4.9579
eV/atom
Volume/atom
29.56
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.9994
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.045100
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.651
Family
Binary Alloy
Matrix Element
Br · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-567624
Reference Citation

The crystal structure and related material properties of CrBr2 were obtained from the Materials Project database (MP-ID: mp-567624, 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_CrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16836999
_cell_length_b   4.16836999
_cell_length_c   6.50667075
_cell_angle_alpha   84.24048873
_cell_angle_beta   84.24048873
_cell_angle_gamma   52.11508967
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBr2
_chemical_formula_sum   'Cr1 Br2'
_cell_volume   88.67003787
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br1  1  0.35422600  0.35422600  0.23322800  1.0
  Br  Br2  1  0.64577400  0.64577400  0.76677200  1.0
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