Br
传统材料 TRAMP-ID: mp-998861 · Space group: Fm-3m (#225)
Basic Information
Formula
Br
MP-ID
mp-998861
Elements
1
Sites
1
Density
5.1376
g/cm³
Volume
25.83
ų
Cell a
3.3179
Å
Cell b
3.3179
Å
Cell c
3.3179
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 33.07 | 2.7090 | 100.0 | (1,1,1) |
| 38.37 | 2.3461 | 49.4 | (1,1,0) |
| 55.38 | 1.6589 | 33.1 | (2,1,1) |
| 66.04 | 1.4147 | 38.8 | (2,2,1) |
| 69.38 | 1.3545 | 11.2 | (2,2,2) |
| 82.17 | 1.1730 | 5.4 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.66628
eV/atom
Energy/atom
-0.97067
eV/atom
Energy above Hull
0.6663
eV/atom
Uncorrected Energy
-0.9707
eV/atom
Volume/atom
25.83
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0006
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
28.537
GPa
GVRH
-20.315
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-1.405
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.028
Lame λ
42.080
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.373
Family
Pure Metal
Matrix Element
Br · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998861
Reference Citation
The crystal structure and related material properties of Br were obtained from the Materials Project database (MP-ID: mp-998861, 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 3.31784933
_cell_length_b 3.31784933
_cell_length_c 3.31784933
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Br
_chemical_formula_sum Br1
_cell_volume 25.82587127
_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
