CaBr
Traditional Materials TRAMP-ID: mp-1183475 · Space group: P6_3mc (#186)
Basic Information
Formula
CaBr
MP-ID
mp-1183475
Elements
2
Sites
4
Density
2.8519
g/cm³
Volume
139.72
ų
Cell a
4.0842
Å
Cell b
4.0842
Å
Cell c
9.6721
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
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.35 | 4.8361 | 29.3 | (0,0,0,2) |
| 25.18 | 3.5370 | 50.0 | (1,0,-1,0) |
| 26.84 | 3.3218 | 100.0 | (1,0,-1,1) |
| 31.33 | 2.8549 | 11.6 | (1,0,-1,2) |
| 37.18 | 2.4180 | 14.4 | (0,0,0,4) |
| 37.76 | 2.3827 | 93.3 | (1,0,-1,3) |
| 44.36 | 2.0421 | 40.9 | (2,-1,-1,0) |
| 45.44 | 1.9962 | 11.9 | (1,0,-1,4) |
| 48.38 | 1.8812 | 13.6 | (2,-1,-1,2) |
| 51.69 | 1.7685 | 6.4 | (2,0,-2,0) |
| 52.61 | 1.7397 | 14.6 | (2,0,-2,1) |
| 54.03 | 1.6972 | 4.1 | (1,0,-1,5) |
| 55.31 | 1.6609 | 2.3 | (2,0,-2,2) |
| 57.14 | 1.6120 | 4.9 | (0,0,0,6) |
| 59.23 | 1.5602 | 21.0 | (2,-1,-1,4) |
| 59.63 | 1.5505 | 23.0 | (2,0,-2,3) |
| 63.41 | 1.4669 | 5.3 | (1,0,-1,6) |
| 65.38 | 1.4275 | 3.9 | (2,0,-2,4) |
| 70.43 | 1.3369 | 4.9 | (3,-1,-2,0) |
| 71.20 | 1.3243 | 7.8 | (3,-1,-2,1) |
| 71.20 | 1.3243 | 3.9 | (2,1,-3,1) |
| 72.40 | 1.3052 | 1.8 | (2,0,-2,5) |
| 73.50 | 1.2885 | 1.3 | (3,-1,-2,2) |
| 73.60 | 1.2870 | 10.8 | (1,0,-1,7) |
Energy Properties
Formation Energy/atom
-1.50993
eV/atom
Energy/atom
-3.33120
eV/atom
Energy above Hull
0.2919
eV/atom
Uncorrected Energy
-3.0642
eV/atom
Volume/atom
34.93
ų
c/a Ratio
2.3682
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.6689
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.011940
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
0.350
Family
Binary Alloy
Matrix Element
Ca · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183475
Reference Citation
The crystal structure and related material properties of CaBr were obtained from the Materials Project database (MP-ID: mp-1183475, 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 4.08414807
_cell_length_b 4.08414807
_cell_length_c 9.67212600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000111
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBr
_chemical_formula_sum 'Ca2 Br2'
_cell_volume 139.71901973
_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
Ca Ca0 1 0.66666700 0.33333300 0.84051200 1.0
Ca Ca1 1 0.33333300 0.66666700 0.34051200 1.0
Br Br2 1 0.66666700 0.33333300 0.53448800 1.0
Br Br3 1 0.33333300 0.66666700 0.03448800 1.0
