Br

Traditional Materials TRA

MP-ID: mp-673171 · Space group: Im-3m (#229)

Materials Project API

Basic Information

Formula

MP-ID

mp-673171

Elements

Sites

Density

5.0228

g/cm³

Volume

26.42

Å³

Cell a

3.2496

Cell b

3.2496

Cell c

3.2496

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
33.78	2.6533	25.0	(0,1,0)
33.78	2.6533	25.0	(0,1,-1)
33.78	2.6533	100.0	(1,0,-1)
48.52	1.8762	17.5	(1,1,-1)
48.52	1.8762	8.8	(1,-1,1)
60.43	1.5319	9.0	(1,-2,0)
60.43	1.5319	9.0	(1,1,0)
60.43	1.5319	4.5	(1,-2,1)
60.43	1.5319	22.4	(2,-1,-1)
60.43	1.5319	9.0	(2,-1,0)
71.06	1.3266	2.8	(0,2,0)
71.06	1.3266	5.5	(2,-2,0)
71.06	1.3266	8.3	(2,0,-2)
81.04	1.1866	3.9	(1,2,-1)
81.04	1.1866	2.0	(1,2,-2)
81.04	1.1866	3.9	(2,-2,-1)
81.04	1.1866	5.9	(1,-1,-2)
81.04	1.1866	3.9	(2,-2,1)
81.04	1.1866	3.9	(2,-1,1)

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Energy Properties

Formation Energy/atom

0.62958

eV/atom

Energy/atom

-1.00737

eV/atom

Energy above Hull

0.6296

eV/atom

Uncorrected Energy

-1.0074

eV/atom

Volume/atom

26.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5217

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.019750

μB/Å³

Elastic Properties

K_VRH

24.142

GPa

G_VRH

-10.096

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-2.391

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-18.519

Lame λ

30.873

GPa

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

Score

0.373

Family

Pure Metal

Matrix Element

Br · 1.000

Related Tasks

Related computation task IDs (6)

aaadctoe aaadiunf aaadnqvl aaadsadr aaaetkqu aaafsjjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673171

Reference Citation

The crystal structure and related material properties of Br were obtained from the Materials Project database (MP-ID: mp-673171, 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   3.24960034
_cell_length_b   3.24960191
_cell_length_c   3.24960037
_cell_angle_alpha   109.47121702
_cell_angle_beta   109.47122695
_cell_angle_gamma   109.47121318
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Br
_chemical_formula_sum   Br1
_cell_volume   26.41606972
_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

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