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Mg3In

Traditional Materials TRA

MP-ID: mp-1079072 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Mg3In
MP-ID
mp-1079072
Elements
2
Sites
8
Density
3.5338
g/cm³
Volume
176.43
ų
Cell a
6.3143
Å
Cell b
6.3143
Å
Cell c
5.1096
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.21 5.4684 13.4 (1,-1,0,0)
16.21 5.4684 13.4 (1,0,-1,0)
16.21 5.4684 13.4 (0,1,-1,0)
23.83 3.7334 100.0 (1,0,-1,1)
28.27 3.1572 14.6 (2,-1,-1,0)
28.27 3.1572 29.1 (1,1,-2,0)
32.75 2.7342 22.6 (2,0,-2,0)
32.75 2.7342 11.3 (0,2,-2,0)
35.13 2.5548 37.4 (0,0,0,2)
37.30 2.4107 94.8 (2,0,-2,1)
37.30 2.4107 47.4 (0,2,-2,1)
38.91 2.3147 9.3 (1,0,-1,2)
43.80 2.0669 2.2 (3,-1,-2,0)
43.80 2.0669 1.1 (2,-3,1,0)
43.80 2.0669 1.1 (2,1,-3,0)
43.80 2.0669 2.2 (1,2,-3,0)
45.68 1.9860 7.8 (2,-1,-1,2)
45.68 1.9860 15.5 (1,1,-2,2)
47.45 1.9160 10.4 (3,-1,-2,1)
47.45 1.9160 10.4 (2,1,-3,1)
47.45 1.9160 10.4 (1,2,-3,1)
48.78 1.8667 14.3 (2,0,-2,2)
48.78 1.8667 7.2 (0,2,-2,2)
50.04 1.8228 2.9 (3,-3,0,0)
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Energy Properties

Formation Energy/atom
-0.07304
eV/atom
Energy/atom
-1.98569
eV/atom
Energy above Hull
0.0012
eV/atom
Uncorrected Energy
-8.8765
eV/atom
Volume/atom
22.05
ų
c/a Ratio
0.8092

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
A
Score
0.886
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Related Tasks

Related computation task IDs (2)
aaadswdp aaaelhep

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079072
Reference Citation

The crystal structure and related material properties of Mg3In were obtained from the Materials Project database (MP-ID: mp-1079072, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Mg3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31434030
_cell_length_b   6.31433651
_cell_length_c   5.10960684
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002393
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3In
_chemical_formula_sum   'Mg6 In2'
_cell_volume   176.43052160
_cell_formula_units_Z   2
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  0.83345378  0.16654622  0.25000000  1.0
  Mg  Mg1  1  0.83345378  0.66690756  0.25000000  1.0
  Mg  Mg2  1  0.33309244  0.16654622  0.25000000  1.0
  Mg  Mg3  1  0.16654622  0.83345378  0.75000000  1.0
  Mg  Mg4  1  0.16654622  0.33309244  0.75000000  1.0
  Mg  Mg5  1  0.66690756  0.83345378  0.75000000  1.0
  In  In6  1  0.33333300  0.66666700  0.25000000  1.0
  In  In7  1  0.66666700  0.33333300  0.75000000  1.0
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