CaBr
Traditional Materials TRAMP-ID: mp-1183444 · Space group: P-6m2 (#187)
Basic Information
Formula
CaBr
MP-ID
mp-1183444
Elements
2
Sites
2
Density
3.4541
g/cm³
Volume
57.68
ų
Cell a
3.9170
Å
Cell b
3.9170
Å
Cell c
4.3410
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.46 | 4.3410 | 7.4 | (0,0,0,1) |
| 26.27 | 3.3922 | 40.3 | (1,0,-1,0) |
| 33.53 | 2.6729 | 100.0 | (1,0,-1,1) |
| 41.61 | 2.1705 | 11.5 | (0,0,0,2) |
| 46.36 | 1.9585 | 24.9 | (2,-1,-1,0) |
| 49.88 | 1.8283 | 13.3 | (1,0,-1,2) |
| 51.17 | 1.7852 | 4.2 | (2,-1,-1,1) |
| 54.07 | 1.6961 | 5.2 | (2,0,-2,0) |
| 58.42 | 1.5798 | 6.3 | (2,-2,0,1) |
| 58.42 | 1.5798 | 12.6 | (2,0,-2,1) |
| 64.04 | 1.4541 | 18.1 | (2,-1,-1,2) |
| 70.46 | 1.3365 | 4.7 | (2,0,-2,2) |
| 70.79 | 1.3310 | 10.4 | (1,0,-1,3) |
| 73.92 | 1.2822 | 2.7 | (3,-1,-2,0) |
| 73.92 | 1.2822 | 1.4 | (2,1,-3,0) |
| 77.65 | 1.2296 | 10.7 | (3,-1,-2,1) |
| 77.65 | 1.2296 | 5.4 | (2,1,-3,1) |
| 82.97 | 1.1638 | 1.2 | (2,-1,-1,3) |
| 85.97 | 1.1308 | 1.3 | (3,-3,0,0) |
| 85.97 | 1.1308 | 2.7 | (3,0,-3,0) |
| 88.59 | 1.1039 | 1.8 | (3,-2,-1,2) |
| 88.59 | 1.1039 | 3.6 | (3,-1,-2,2) |
| 88.90 | 1.1008 | 5.9 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-1.55221
eV/atom
Energy/atom
-3.37348
eV/atom
Energy above Hull
0.2496
eV/atom
Uncorrected Energy
-3.1065
eV/atom
Volume/atom
28.84
ų
c/a Ratio
1.1083
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8745
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.015160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 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
0.378
Family
Binary Alloy
Matrix Element
Ca · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183444
Reference Citation
The crystal structure and related material properties of CaBr were obtained from the Materials Project database (MP-ID: mp-1183444, 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_CaBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91702238
_cell_length_b 3.91702238
_cell_length_c 4.34103400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000645
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBr
_chemical_formula_sum 'Ca1 Br1'
_cell_volume 57.68141386
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Br Br1 1 0.33333300 0.66666700 0.50000000 1.0
