Mg2In
传统材料 TRAMP-ID: mp-31326 · Space group: P-62m (#189)
Basic Information
Formula
Mg2In
MP-ID
mp-31326
Elements
2
Sites
9
Density
4.0200
g/cm³
Volume
202.52
ų
Cell a
8.3589
Å
Cell b
8.3589
Å
Cell c
3.3468
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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 |
|---|---|---|---|
| 21.26 | 4.1795 | 100.0 | (2,-1,-1,0) |
| 26.63 | 3.3468 | 3.5 | (0,0,0,1) |
| 29.40 | 3.0379 | 53.8 | (1,0,-1,1) |
| 32.73 | 2.7361 | 1.1 | (2,-3,1,0) |
| 32.73 | 2.7361 | 1.1 | (3,-1,-2,0) |
| 34.33 | 2.6125 | 7.8 | (1,-2,1,1) |
| 34.33 | 2.6125 | 15.7 | (2,-1,-1,1) |
| 36.57 | 2.4573 | 48.7 | (2,0,-2,1) |
| 37.26 | 2.4130 | 48.3 | (3,-3,0,0) |
| 37.26 | 2.4130 | 24.1 | (3,0,-3,0) |
| 42.68 | 2.1183 | 50.2 | (3,-1,-2,1) |
| 43.30 | 2.0897 | 5.6 | (2,-4,2,0) |
| 43.30 | 2.0897 | 11.2 | (4,-2,-2,0) |
| 46.39 | 1.9573 | 4.4 | (3,0,-3,1) |
| 51.56 | 1.7726 | 1.9 | (2,-4,2,1) |
| 51.56 | 1.7726 | 3.9 | (4,-2,-2,1) |
| 53.20 | 1.7217 | 7.8 | (3,-4,1,1) |
| 53.20 | 1.7217 | 7.8 | (4,-1,-3,1) |
| 54.86 | 1.6734 | 8.3 | (0,0,0,2) |
| 57.93 | 1.5919 | 2.9 | (4,-4,0,1) |
| 57.93 | 1.5919 | 1.5 | (4,0,-4,1) |
| 58.42 | 1.5797 | 2.4 | (1,-5,4,0) |
| 58.42 | 1.5797 | 7.2 | (5,-4,-1,0) |
| 58.42 | 1.5797 | 4.8 | (5,-1,-4,0) |
Energy Properties
Formation Energy/atom
-0.05070
eV/atom
Energy/atom
-2.05741
eV/atom
Energy above Hull
0.0241
eV/atom
Uncorrected Energy
-10.4275
eV/atom
Volume/atom
22.50
ų
c/a Ratio
0.4004
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
6.144
GPa
GVRH
347.437
GPa
Young's Modulus E
52.510
GPa
Poisson Ratio ν
-0.924
Pugh Ratio K/G
0.018
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-7.488
Lame λ
-225.481
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.852
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31326
Reference Citation
The crystal structure and related material properties of Mg2In were obtained from the Materials Project database (MP-ID: mp-31326, 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_Mg2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35892804
_cell_length_b 8.35892987
_cell_length_c 3.34684205
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000066
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2In
_chemical_formula_sum 'Mg6 In3'
_cell_volume 202.51962470
_cell_formula_units_Z 3
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 0.29594889 0.00000000 0.00000000 1.0
Mg Mg1 1 0.70405111 0.70405111 0.00000000 1.0
Mg Mg2 1 -0.00000000 0.29594889 -0.00000000 1.0
Mg Mg3 1 0.63210829 0.00000000 0.50000000 1.0
Mg Mg4 1 0.36789171 0.36789171 0.50000000 1.0
Mg Mg5 1 -0.00000000 0.63210829 0.50000000 1.0
In In6 1 -0.00000000 -0.00000000 0.50000000 1.0
In In7 1 0.33333300 0.66666700 0.00000000 1.0
In In8 1 0.66666700 0.33333300 -0.00000000 1.0
