CoBr
Traditional Materials TRAMP-ID: mp-1059765 · Space group: P6/mmm (#191)
Basic Information
Formula
CoBr
MP-ID
mp-1059765
Elements
2
Sites
2
Density
4.8327
g/cm³
Volume
47.71
ų
Cell a
3.4980
Å
Cell b
3.4980
Å
Cell c
4.5020
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.72 | 4.5020 | 1.7 | (0,0,0,1) |
| 29.49 | 3.0293 | 100.0 | (1,0,-1,0) |
| 35.73 | 2.5133 | 2.2 | (1,0,-1,1) |
| 40.06 | 2.2510 | 14.2 | (0,0,0,2) |
| 50.51 | 1.8068 | 42.2 | (1,0,-1,2) |
| 52.31 | 1.7490 | 12.6 | (2,-1,-1,0) |
| 52.31 | 1.7490 | 6.3 | (1,1,-2,0) |
| 61.19 | 1.5147 | 3.8 | (2,-2,0,0) |
| 61.19 | 1.5147 | 7.7 | (2,0,-2,0) |
| 67.86 | 1.3811 | 16.7 | (2,-1,-1,2) |
| 75.68 | 1.2567 | 4.0 | (2,-2,0,2) |
| 75.68 | 1.2567 | 8.1 | (2,0,-2,2) |
| 84.65 | 1.1450 | 6.1 | (3,-1,-2,0) |
| 84.65 | 1.1450 | 3.0 | (2,1,-3,0) |
| 86.46 | 1.1255 | 1.4 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.43896
eV/atom
Energy/atom
-3.94622
eV/atom
Energy above Hull
0.9398
eV/atom
Uncorrected Energy
-3.6792
eV/atom
Volume/atom
23.85
ų
c/a Ratio
1.2870
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0248
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.042440
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.509
Family
Co-based Alloy
Matrix Element
Co · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1059765
Reference Citation
The crystal structure and related material properties of CoBr were obtained from the Materials Project database (MP-ID: mp-1059765, 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
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Raw CIF Data
# generated using pymatgen
data_CoBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49795621
_cell_length_b 3.49795621
_cell_length_c 4.50202600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000398
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoBr
_chemical_formula_sum 'Co1 Br1'
_cell_volume 47.70537893
_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
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Br Br1 1 0.00000000 0.00000000 0.50000000 1.0
