Mg3Br

Traditional Materials TRA

MP-ID: mp-978272 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Mg3Br

MP-ID

mp-978272

Elements

Sites

Density

2.4933

g/cm³

Volume

101.78

Å³

Cell a

6.1923

Cell b

6.1923

Cell c

6.1923

α Angle

138.85

β Angle

138.85

γ Angle

59.60

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.50	5.3734	17.9	(1,1,-1)
22.04	4.0339	36.7	(1,0,0)
29.02	3.0774	9.2	(0,0,1)
32.37	2.7659	13.7	(2,1,-1)
33.35	2.6867	25.4	(2,2,-2)
33.56	2.6705	100.0	(1,1,0)
41.50	2.1761	27.3	(1,-1,1)
44.78	2.0239	5.4	(2,2,-1)
44.94	2.0170	5.4	(2,0,0)
47.16	1.9272	4.7	(3,2,-2)
47.47	1.9152	9.2	(1,0,1)
53.59	1.7102	6.4	(2,1,0)
54.25	1.6910	24.3	(3,1,-1)
59.74	1.5480	18.0	(3,3,-2)
60.13	1.5387	8.8	(0,0,2)
62.82	1.4793	2.0	(1,1,1)
64.34	1.4478	1.8	(4,3,-3)
64.60	1.4427	3.6	(3,2,-1)
64.85	1.4377	1.8	(2,-1,1)
67.76	1.3829	1.6	(4,2,-2)
68.13	1.3763	1.6	(1,-1,2)
69.97	1.3446	1.5	(3,0,0)
70.04	1.3434	2.7	(4,4,-4)
70.53	1.3352	10.7	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.23510

eV/atom

Energy/atom

-1.86719

eV/atom

Energy above Hull

0.4600

eV/atom

Uncorrected Energy

-1.7337

eV/atom

Volume/atom

25.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0183

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000180

μB/Å³

Elastic Properties

K_VRH

26.088

GPa

G_VRH

11.401

GPa

Young's Modulus E

29.854

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.288

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-3.153

Lame λ

18.487

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadcunl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978272

Reference Citation

The crystal structure and related material properties of Mg3Br were obtained from the Materials Project database (MP-ID: mp-978272, 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_Mg3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19229005
_cell_length_b   6.19229005
_cell_length_c   6.19229005
_cell_angle_alpha   138.85194099
_cell_angle_beta   138.85194099
_cell_angle_gamma   59.60068464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Br
_chemical_formula_sum   'Mg3 Br1'
_cell_volume   101.77967724
_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
  Mg  Mg0  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg1  1  0.75000000  0.25000000  0.50000000  1.0
  Mg  Mg2  1  0.25000000  0.75000000  0.50000000  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0

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