Br
Traditional Materials TRAMP-ID: mp-998864 · Space group: Immm (#71)
Basic Information
Formula
Br
MP-ID
mp-998864
Elements
1
Sites
1
Density
4.1888
g/cm³
Volume
31.68
ų
Cell a
2.5735
Å
Cell b
3.4400
Å
Cell c
4.1733
Å
α Angle
114.34
°
β Angle
107.96
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.89 | 3.5780 | 73.0 | (0,0,1) |
| 28.80 | 3.1004 | 100.0 | (0,1,-1) |
| 37.13 | 2.4217 | 49.8 | (1,0,-1) |
| 43.94 | 2.0607 | 30.6 | (1,-1,0) |
| 46.32 | 1.9602 | 26.1 | (0,1,-2) |
| 51.05 | 1.7890 | 9.7 | (0,0,2) |
| 51.15 | 1.7857 | 19.4 | (1,1,-2) |
| 51.15 | 1.7857 | 19.4 | (1,-1,1) |
| 52.29 | 1.7494 | 9.1 | (1,0,-2) |
| 52.29 | 1.7494 | 9.1 | (1,0,1) |
| 53.26 | 1.7200 | 8.6 | (0,2,-1) |
| 59.64 | 1.5502 | 6.1 | (0,2,-2) |
| 59.64 | 1.5502 | 6.1 | (0,2,0) |
| 66.70 | 1.4023 | 8.6 | (1,2,-2) |
| 66.70 | 1.4023 | 8.6 | (1,-2,0) |
| 69.59 | 1.3509 | 7.6 | (1,1,-3) |
| 69.59 | 1.3509 | 7.6 | (1,-1,2) |
| 71.38 | 1.3214 | 3.6 | (0,1,-3) |
| 71.38 | 1.3214 | 3.6 | (0,1,2) |
| 73.61 | 1.2868 | 3.3 | (2,0,-1) |
| 76.10 | 1.2508 | 3.0 | (1,0,-3) |
| 76.10 | 1.2508 | 3.0 | (1,0,2) |
| 76.89 | 1.2399 | 2.9 | (0,2,-3) |
| 76.89 | 1.2399 | 2.9 | (0,2,1) |
Energy Properties
Formation Energy/atom
0.08392
eV/atom
Energy/atom
-1.55303
eV/atom
Energy above Hull
0.0839
eV/atom
Uncorrected Energy
-1.5530
eV/atom
Volume/atom
31.68
ų
c/a Ratio
1.6216
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
0.517
Family
Pure Metal
Matrix Element
Br · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998864
Reference Citation
The crystal structure and related material properties of Br were obtained from the Materials Project database (MP-ID: mp-998864, 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 2.57353681
_cell_length_b 3.43999440
_cell_length_c 4.17327056
_cell_angle_alpha 114.33972885
_cell_angle_beta 107.95896980
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Br
_chemical_formula_sum Br1
_cell_volume 31.67578476
_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
