MgIn3
Traditional Materials TRAMP-ID: mp-973320 · Space group: Imm2 (#44)
Basic Information
Formula
MgIn3
MP-ID
mp-973320
Elements
2
Sites
4
Density
5.9103
g/cm³
Volume
103.61
ų
Cell a
6.3277
Å
Cell b
6.3277
Å
Cell c
6.3277
Å
α Angle
149.02
°
β Angle
126.65
°
γ Angle
62.98
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.43 | 5.3958 | 12.0 | (1,1,-1) |
| 17.64 | 5.0275 | 19.3 | (0,1,-1) |
| 27.66 | 3.2250 | 8.0 | (1,0,-1) |
| 29.39 | 3.0393 | 7.4 | (1,2,-2) |
| 30.78 | 2.9045 | 26.5 | (1,-1,0) |
| 31.49 | 2.8409 | 13.4 | (1,-1,1) |
| 33.21 | 2.6979 | 37.5 | (2,2,-2) |
| 35.09 | 2.5575 | 100.0 | (2,0,-1) |
| 35.72 | 2.5137 | 46.3 | (0,2,-2) |
| 36.48 | 2.4630 | 2.3 | (2,1,-2) |
| 42.40 | 2.1317 | 4.2 | (2,-1,0) |
| 44.93 | 2.0176 | 1.5 | (2,3,-3) |
| 45.91 | 1.9767 | 17.0 | (3,1,-2) |
| 46.42 | 1.9563 | 8.8 | (1,3,-3) |
| 48.82 | 1.8654 | 1.6 | (1,-2,2) |
| 48.95 | 1.8610 | 3.5 | (3,0,-1) |
| 50.15 | 1.8190 | 2.3 | (3,2,-3) |
| 54.29 | 1.6897 | 8.9 | (1,-1,-1) |
| 55.63 | 1.6522 | 16.5 | (2,-2,1) |
| 57.54 | 1.6017 | 1.7 | (2,-1,-1) |
| 58.42 | 1.5798 | 1.7 | (1,-3,2) |
| 60.43 | 1.5319 | 1.2 | (4,1,-2) |
| 60.55 | 1.5292 | 19.4 | (4,2,-3) |
| 60.97 | 1.5196 | 9.2 | (2,4,-4) |
Energy Properties
Formation Energy/atom
-0.00649
eV/atom
Energy/atom
-2.48349
eV/atom
Energy above Hull
0.0315
eV/atom
Uncorrected Energy
-2.4835
eV/atom
Volume/atom
25.90
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 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
0.700
Family
Binary Alloy
Matrix Element
In · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973320
Reference Citation
The crystal structure and related material properties of MgIn3 were obtained from the Materials Project database (MP-ID: mp-973320, 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_MgIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32772420
_cell_length_b 6.32772420
_cell_length_c 6.32772420
_cell_angle_alpha 149.02388022
_cell_angle_beta 126.64683515
_cell_angle_gamma 62.98248791
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn3
_chemical_formula_sum 'Mg1 In3'
_cell_volume 103.60556637
_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 0.16865200 0.50000000 0.66865200 1.0
In In1 1 0.75429800 0.75375600 0.00054200 1.0
In In2 1 0.24678600 0.24624400 0.00054200 1.0
In In3 1 0.66360000 0.00000000 0.66360000 1.0
