MgIn3
Traditional Materials TRAMP-ID: mp-1185630 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MgIn3
MP-ID
mp-1185630
Elements
2
Sites
8
Density
6.2201
g/cm³
Volume
196.89
ų
Cell a
6.4598
Å
Cell b
6.4598
Å
Cell c
5.4483
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.84 | 5.5943 | 6.6 | (1,0,-1,0) |
| 22.78 | 3.9031 | 19.6 | (1,0,-1,1) |
| 27.62 | 3.2299 | 7.9 | (2,-1,-1,0) |
| 32.00 | 2.7972 | 7.7 | (2,-2,0,0) |
| 32.00 | 2.7972 | 15.4 | (2,0,-2,0) |
| 32.88 | 2.7242 | 28.7 | (0,0,0,2) |
| 36.10 | 2.4884 | 100.0 | (2,0,-2,1) |
| 36.69 | 2.4492 | 1.1 | (1,0,-1,2) |
| 43.46 | 2.0824 | 4.6 | (2,-1,-1,2) |
| 46.04 | 1.9712 | 3.6 | (3,-1,-2,1) |
| 46.04 | 1.9712 | 1.8 | (2,1,-3,1) |
| 46.54 | 1.9516 | 16.0 | (2,0,-2,2) |
| 48.84 | 1.8648 | 1.1 | (3,0,-3,0) |
| 53.01 | 1.7274 | 1.9 | (1,0,-1,3) |
| 57.03 | 1.6149 | 11.3 | (4,-2,-2,0) |
| 57.03 | 1.6149 | 5.7 | (2,2,-4,0) |
| 60.13 | 1.5388 | 1.1 | (3,0,-3,2) |
| 60.81 | 1.5232 | 20.9 | (2,0,-2,3) |
| 66.90 | 1.3986 | 1.7 | (4,0,-4,0) |
| 67.41 | 1.3892 | 13.5 | (4,-2,-2,2) |
| 67.41 | 1.3892 | 6.7 | (2,2,-4,2) |
| 68.05 | 1.3777 | 1.1 | (3,-1,-2,3) |
| 68.94 | 1.3621 | 3.2 | (0,0,0,4) |
| 69.37 | 1.3547 | 4.6 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
0.00902
eV/atom
Energy/atom
-2.46797
eV/atom
Energy above Hull
0.0470
eV/atom
Uncorrected Energy
-18.0106
eV/atom
Volume/atom
24.61
ų
c/a Ratio
0.8434
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
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
0.690
Family
Binary Alloy
Matrix Element
In · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185630
Reference Citation
The crystal structure and related material properties of MgIn3 were obtained from the Materials Project database (MP-ID: mp-1185630, 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 6.45975393
_cell_length_b 6.45975393
_cell_length_c 5.44832489
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001442
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn3
_chemical_formula_sum 'Mg2 In6'
_cell_volume 196.89084149
_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 0.66666700 0.33333300 0.25000000 1.0
Mg Mg1 1 0.33333300 0.66666700 0.75000000 1.0
In In2 1 0.16748488 0.33496877 0.25000000 1.0
In In3 1 0.16748488 0.83251512 0.25000000 1.0
In In4 1 0.66503123 0.83251512 0.25000000 1.0
In In5 1 0.33496877 0.16748488 0.75000000 1.0
In In6 1 0.83251512 0.16748488 0.75000000 1.0
In In7 1 0.83251512 0.66503123 0.75000000 1.0
