Mg3In

Traditional Materials TRA

MP-ID: mp-672314 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Mg3In

MP-ID

mp-672314

Elements

Sites

Density

3.0253

g/cm³

Volume

412.17

Å³

Cell a

8.3576

Cell b

8.3576

Cell c

8.3576

α Angle

59.93

β Angle

59.93

γ Angle

59.93

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
15.00	5.9068	63.2	(1,1,0)
21.26	4.1788	1.6	(2,1,1)
21.28	4.1746	100.0	(1,0,-1)
26.10	3.4137	4.7	(2,2,2)
26.14	3.4091	17.0	(2,0,0)
30.26	2.9534	24.6	(2,2,0)
33.03	2.7123	2.4	(3,2,2)
33.92	2.6426	47.6	(3,1,2)
33.92	2.6426	23.8	(3,2,1)
33.95	2.6405	76.0	(2,1,-1)
37.26	2.4134	41.5	(3,3,2)
37.31	2.4102	14.5	(2,-1,-1)
43.30	2.0894	7.5	(4,2,2)
43.35	2.0873	31.4	(2,0,-2)
45.41	1.9973	1.7	(4,2,1)
46.10	1.9689	42.8	(3,3,0)
46.12	1.9681	7.3	(3,0,-1)
48.74	1.8684	12.8	(4,3,1)
48.77	1.8673	2.9	(3,-1,2)
48.77	1.8673	1.4	(3,2,-1)
51.26	1.7821	3.8	(4,2,4)
51.26	1.7821	1.9	(4,4,2)
51.30	1.7808	11.4	(4,2,0)
51.32	1.7802	4.2	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.16688

eV/atom

Energy/atom

-1.74577

eV/atom

Energy above Hull

0.2411

eV/atom

Uncorrected Energy

-1.7458

eV/atom

Volume/atom

25.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.726

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacbtjy aaadzirv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672314

Reference Citation

The crystal structure and related material properties of Mg3In were obtained from the Materials Project database (MP-ID: mp-672314, 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_Mg3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35756986
_cell_length_b   8.35756986
_cell_length_c   8.35756987
_cell_angle_alpha   59.93444467
_cell_angle_beta   59.93444467
_cell_angle_gamma   59.93445069
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3In
_chemical_formula_sum   'Mg12 In4'
_cell_volume   412.17232620
_cell_formula_units_Z   4
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  0.43034200  0.81843600  0.43034200  1.0
  Mg  Mg1  1  0.56965800  0.18156400  0.56965800  1.0
  Mg  Mg2  1  0.06328000  0.68245700  0.06328000  1.0
  Mg  Mg3  1  0.43034200  0.43034200  0.81843600  1.0
  Mg  Mg4  1  0.81843600  0.43034200  0.43034200  1.0
  Mg  Mg5  1  0.68245700  0.06328000  0.06328000  1.0
  Mg  Mg6  1  0.93672000  0.93672000  0.31754300  1.0
  Mg  Mg7  1  0.18156400  0.56965800  0.56965800  1.0
  Mg  Mg8  1  0.56965800  0.56965800  0.18156400  1.0
  Mg  Mg9  1  0.06328000  0.06328000  0.68245700  1.0
  Mg  Mg10  1  0.31754300  0.93672000  0.93672000  1.0
  Mg  Mg11  1  0.93672000  0.31754300  0.93672000  1.0
  In  In12  1  0.81642200  0.81642200  0.81642200  1.0
  In  In13  1  0.32622500  0.32622500  0.32622500  1.0
  In  In14  1  0.67377500  0.67377500  0.67377500  1.0
  In  In15  1  0.18357800  0.18357800  0.18357800  1.0

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