MgIn5
Traditional Materials TRAMP-ID: mp-973372 · Space group: P-6m2 (#187)
Basic Information
Formula
MgIn5
MP-ID
mp-973372
Elements
2
Sites
6
Density
6.5181
g/cm³
Volume
152.45
ų
Cell a
3.2989
Å
Cell b
3.2989
Å
Cell c
16.1746
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 5.46 | 16.1746 | 47.5 | (0,0,0,1) |
| 10.94 | 8.0873 | 21.9 | (0,0,0,2) |
| 16.44 | 5.3916 | 9.9 | (0,0,0,3) |
| 21.98 | 4.0437 | 4.6 | (0,0,0,4) |
| 27.57 | 3.2349 | 18.7 | (0,0,0,5) |
| 31.31 | 2.8570 | 25.7 | (1,0,-1,0) |
| 31.31 | 2.8570 | 25.7 | (1,-1,0,0) |
| 31.31 | 2.8570 | 25.7 | (0,1,-1,0) |
| 31.81 | 2.8134 | 3.6 | (1,0,-1,1) |
| 31.81 | 2.8134 | 3.6 | (1,-1,0,1) |
| 31.81 | 2.8134 | 3.6 | (0,1,-1,1) |
| 33.23 | 2.6958 | 72.1 | (0,0,0,6) |
| 33.26 | 2.6938 | 7.9 | (1,0,-1,2) |
| 33.26 | 2.6938 | 7.9 | (1,-1,0,2) |
| 33.26 | 2.6938 | 7.9 | (0,1,-1,2) |
| 35.56 | 2.5244 | 100.0 | (1,0,-1,3) |
| 35.56 | 2.5244 | 100.0 | (1,-1,0,3) |
| 35.56 | 2.5244 | 100.0 | (0,1,-1,3) |
| 38.59 | 2.3333 | 1.2 | (1,0,-1,4) |
| 38.98 | 2.3107 | 1.2 | (0,0,0,7) |
| 42.20 | 2.1414 | 3.8 | (1,0,-1,5) |
| 42.20 | 2.1414 | 3.8 | (1,-1,0,5) |
| 42.20 | 2.1414 | 3.8 | (0,1,-1,5) |
| 46.31 | 1.9607 | 15.0 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
0.01083
eV/atom
Energy/atom
-2.56023
eV/atom
Energy above Hull
0.0362
eV/atom
Uncorrected Energy
-19.5256
eV/atom
Volume/atom
25.41
ų
c/a Ratio
4.9030
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0006
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 · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.688
Family
Binary Alloy
Matrix Element
In · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973372
Reference Citation
The crystal structure and related material properties of MgIn5 were obtained from the Materials Project database (MP-ID: mp-973372, 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_MgIn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29893872
_cell_length_b 3.29893599
_cell_length_c 16.17464343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000678
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn5
_chemical_formula_sum 'Mg1 In5'
_cell_volume 152.44509465
_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 0.66666700 0.33333300 0.83333400 1.0
In In1 1 -0.00000000 0.00000000 0.98871179 1.0
In In2 1 0.66666700 0.33333300 0.15614910 1.0
In In3 1 -0.00000000 0.00000000 0.33333300 1.0
In In4 1 0.66666700 0.33333300 0.51051690 1.0
In In5 1 -0.00000000 0.00000000 0.67795521 1.0
