Br
Traditional Materials TRAMP-ID: mp-1010048 · Space group: I4/mmm (#139)
Basic Information
Formula
Br
MP-ID
mp-1010048
Elements
1
Sites
1
Density
4.5758
g/cm³
Volume
29.00
ų
Cell a
2.8470
Å
Cell b
2.8470
Å
Cell c
4.1050
Å
α Angle
110.29
°
β Angle
110.29
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.89 | 3.5775 | 56.7 | (0,0,1) |
| 33.89 | 2.6453 | 100.0 | (1,0,-1) |
| 45.03 | 2.0131 | 22.1 | (1,-1,0) |
| 49.88 | 1.8283 | 32.5 | (1,0,-2) |
| 51.06 | 1.7888 | 7.6 | (0,0,2) |
| 52.13 | 1.7544 | 21.3 | (1,1,-2) |
| 52.13 | 1.7544 | 7.1 | (1,1,0) |
| 65.58 | 1.4235 | 7.1 | (2,0,-1) |
| 70.41 | 1.3372 | 2.9 | (1,1,-3) |
| 70.41 | 1.3372 | 5.7 | (1,-1,2) |
| 70.41 | 1.3372 | 2.9 | (1,1,1) |
| 71.30 | 1.3226 | 5.5 | (2,0,-2) |
| 71.30 | 1.3226 | 5.5 | (2,0,0) |
| 74.16 | 1.2786 | 5.0 | (1,0,-3) |
| 74.16 | 1.2786 | 5.0 | (1,0,2) |
| 75.90 | 1.2535 | 14.0 | (2,1,-2) |
| 75.90 | 1.2535 | 4.7 | (2,1,-1) |
| 80.55 | 1.1925 | 2.0 | (0,0,3) |
| 86.69 | 1.1232 | 6.8 | (2,1,-3) |
| 86.69 | 1.1232 | 6.8 | (2,-1,1) |
| 87.60 | 1.1138 | 3.3 | (2,0,-3) |
| 87.60 | 1.1138 | 3.3 | (2,0,1) |
Energy Properties
Formation Energy/atom
0.20109
eV/atom
Energy/atom
-1.43585
eV/atom
Energy above Hull
0.2011
eV/atom
Uncorrected Energy
-1.4359
eV/atom
Volume/atom
29.00
ų
c/a Ratio
1.4419
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.439
Family
Pure Metal
Matrix Element
Br · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1010048
Reference Citation
The crystal structure and related material properties of Br were obtained from the Materials Project database (MP-ID: mp-1010048, 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_Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84698341
_cell_length_b 2.84698341
_cell_length_c 4.10503226
_cell_angle_alpha 110.28973229
_cell_angle_beta 110.28973229
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Br
_chemical_formula_sum Br1
_cell_volume 28.99690354
_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
Br Br0 1 0.00000000 0.00000000 0.00000000 1.0
