Mg3Mn

Traditional Materials TRA

MP-ID: mp-1016241 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Mg3Mn

MP-ID

mp-1016241

Elements

Sites

Density

2.6403

g/cm³

Volume

80.41

Å³

Cell a

3.0951

Cell b

4.9005

Cell c

5.3015

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
16.72	5.3015	17.1	(0,0,1)
18.10	4.9005	12.0	(0,1,0)
24.74	3.5986	9.5	(0,1,1)
28.85	3.0951	3.8	(1,0,0)
33.53	2.6729	27.6	(1,0,1)
33.82	2.6507	13.7	(0,0,2)
34.27	2.6169	4.7	(1,1,0)
36.68	2.4502	37.3	(0,2,0)
38.36	2.3466	100.0	(1,1,1)
38.62	2.3315	48.4	(0,1,2)
40.56	2.2242	3.3	(0,2,1)
45.03	2.0133	1.4	(1,0,2)
47.32	1.9211	1.7	(1,2,0)
48.91	1.8623	4.3	(1,1,2)
50.53	1.8062	16.1	(1,2,1)
50.74	1.7993	8.1	(0,2,2)
55.26	1.6624	1.1	(0,1,3)
59.42	1.5555	1.1	(1,2,2)
59.76	1.5476	8.2	(2,0,0)
60.31	1.5346	15.8	(1,0,3)
63.53	1.4645	1.3	(1,1,3)
67.16	1.3938	17.2	(1,3,1)
67.33	1.3906	8.4	(0,3,2)
70.46	1.3365	2.8	(2,0,2)

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Energy Properties

Formation Energy/atom

0.21672

eV/atom

Energy/atom

-3.29663

eV/atom

Energy above Hull

0.2167

eV/atom

Uncorrected Energy

-3.2966

eV/atom

Volume/atom

20.10

Å³

c/a Ratio

1.7128

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7723

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046910

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

0.787

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvlb aaacfvpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016241

Reference Citation

The crystal structure and related material properties of Mg3Mn were obtained from the Materials Project database (MP-ID: mp-1016241, 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_Mg3Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09514300
_cell_length_b   4.90046800
_cell_length_c   5.30145300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Mn
_chemical_formula_sum   'Mg3 Mn1'
_cell_volume   80.41057950
_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  0.00000000  0.66615400  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.32385200  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.84227700  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.16771600  1.0

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