Mg3Cr

Traditional Materials TRA

MP-ID: mp-1016225 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Mg3Cr

MP-ID

mp-1016225

Elements

Sites

Density

2.5166

g/cm³

Volume

82.42

Å³

Cell a

3.0969

Cell b

4.9745

Cell c

5.3503

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

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
16.57	5.3503	14.8	(0,0,1)
17.83	4.9745	11.2	(0,1,0)
24.43	3.6431	9.4	(0,1,1)
28.83	3.0969	3.4	(1,0,0)
33.43	2.6803	28.3	(1,0,1)
33.50	2.6752	13.0	(0,0,2)
34.10	2.6290	4.2	(1,1,0)
36.11	2.4872	38.9	(0,2,0)
38.14	2.3596	100.0	(1,1,1)
38.20	2.3561	51.1	(0,1,2)
39.97	2.2554	2.9	(0,2,1)
44.77	2.0244	1.4	(1,0,2)
46.85	1.9392	1.5	(1,2,0)
48.55	1.8751	3.4	(1,1,2)
50.03	1.8232	16.7	(1,2,1)
50.08	1.8216	7.7	(0,2,2)
58.81	1.5701	1.0	(1,2,2)
59.72	1.5484	8.1	(2,0,0)
59.84	1.5455	16.0	(1,0,3)
62.98	1.4759	1.1	(1,1,3)
66.28	1.4101	17.4	(1,3,1)
66.32	1.4094	8.9	(0,3,2)
70.24	1.3401	2.5	(2,0,2)
70.39	1.3376	1.5	(0,0,4)

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Energy Properties

Formation Energy/atom

0.31686

eV/atom

Energy/atom

-3.31926

eV/atom

Energy above Hull

0.3169

eV/atom

Uncorrected Energy

-6.7115

eV/atom

Volume/atom

20.61

Å³

c/a Ratio

1.7277

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4621

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054140

μB/Å³

Elastic Properties

Elastic data not available

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

0.686

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvna aaagjcbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016225

Reference Citation

The crystal structure and related material properties of Mg3Cr were obtained from the Materials Project database (MP-ID: mp-1016225, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mg3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09685855
_cell_length_b   4.97445682
_cell_length_c   5.35030091
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Cr
_chemical_formula_sum   'Mg3 Cr1'
_cell_volume   82.42239745
_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  -0.00000000  0.00000000  0.66268935  1.0
  Mg  Mg1  1  -0.00000000  0.50000000  0.32942766  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.84078849  1.0
  Cr  Cr3  1  0.50000000  0.00000000  0.16709450  1.0

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