MgIn5
Traditional Materials TRAMP-ID: mp-983609 · Space group: Amm2 (#38)
Basic Information
Formula
MgIn5
MP-ID
mp-983609
Elements
2
Sites
6
Density
6.5160
g/cm³
Volume
152.49
ų
Cell a
8.6879
Å
Cell b
8.6879
Å
Cell c
5.3898
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
157.98
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.37 | 8.5280 | 8.9 | (1,-1,0) |
| 16.45 | 5.3898 | 4.8 | (0,0,1) |
| 19.48 | 4.5561 | 5.8 | (1,-1,1) |
| 20.83 | 4.2640 | 3.3 | (2,-2,0) |
| 26.66 | 3.3441 | 5.9 | (2,-2,1) |
| 27.39 | 3.2567 | 3.3 | (1,0,0) |
| 31.21 | 2.8655 | 25.0 | (2,-1,0) |
| 31.47 | 2.8427 | 12.1 | (3,-3,0) |
| 32.11 | 2.7873 | 4.3 | (1,0,1) |
| 33.25 | 2.6949 | 39.7 | (0,0,2) |
| 34.92 | 2.5696 | 1.1 | (1,-1,2) |
| 35.48 | 2.5301 | 100.0 | (2,-1,1) |
| 35.71 | 2.5144 | 48.8 | (3,-3,1) |
| 39.56 | 2.2781 | 1.3 | (2,-2,2) |
| 43.59 | 2.0762 | 1.9 | (1,0,2) |
| 46.23 | 1.9639 | 1.7 | (4,-3,0) |
| 46.25 | 1.9631 | 16.5 | (2,-1,2) |
| 46.43 | 1.9557 | 8.0 | (3,-3,2) |
| 49.39 | 1.8452 | 1.6 | (4,-3,1) |
| 55.39 | 1.6588 | 8.9 | (1,1,0) |
| 55.87 | 1.6456 | 16.8 | (5,-4,0) |
| 58.12 | 1.5871 | 1.7 | (4,-3,2) |
| 60.86 | 1.5222 | 19.9 | (2,-1,3) |
| 61.01 | 1.5187 | 9.8 | (3,-3,3) |
Energy Properties
Formation Energy/atom
0.04772
eV/atom
Energy/atom
-2.52334
eV/atom
Energy above Hull
0.0731
eV/atom
Uncorrected Energy
-19.5212
eV/atom
Volume/atom
25.42
ų
c/a Ratio
0.6204
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 · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.664
Family
Binary Alloy
Matrix Element
In · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983609
Reference Citation
The crystal structure and related material properties of MgIn5 were obtained from the Materials Project database (MP-ID: mp-983609, 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 8.68787934
_cell_length_b 8.68787934
_cell_length_c 5.38974791
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.98495796
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn5
_chemical_formula_sum 'Mg1 In5'
_cell_volume 152.49427022
_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 0.22172550 0.77827450 0.50000000 1.0
In In1 1 0.99898064 0.00101936 0.00000000 1.0
In In2 1 0.67005511 0.32994489 0.00000000 1.0
In In3 1 0.33175659 0.66824341 -0.00000000 1.0
In In4 1 0.56010549 0.43989451 0.50000000 1.0
In In5 1 0.88522567 0.11477433 0.50000000 1.0
