Basic Information
Formula
Mg3Au
MP-ID
mp-11251
Elements
2
Sites
8
Density
5.0656
g/cm³
Volume
176.94
ų
Cell a
4.6452
Å
Cell b
4.6452
Å
Cell c
9.4686
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 |
|---|---|---|---|
| 18.74 | 4.7343 | 50.6 | (0,0,0,2) |
| 22.10 | 4.0229 | 42.0 | (1,0,-1,0) |
| 22.10 | 4.0229 | 21.0 | (1,-1,0,0) |
| 29.13 | 3.0656 | 100.0 | (1,0,-1,2) |
| 36.17 | 2.4832 | 6.6 | (1,0,-1,3) |
| 38.01 | 2.3671 | 7.9 | (0,0,0,4) |
| 38.77 | 2.3226 | 46.6 | (2,-1,-1,0) |
| 43.40 | 2.0852 | 36.9 | (2,-1,-1,2) |
| 44.40 | 2.0402 | 34.4 | (1,0,-1,4) |
| 45.07 | 2.0114 | 10.4 | (2,0,-2,0) |
| 49.22 | 1.8513 | 24.2 | (2,0,-2,2) |
| 54.06 | 1.6962 | 1.3 | (2,0,-2,3) |
| 55.42 | 1.6579 | 5.4 | (1,1,-2,4) |
| 55.42 | 1.6579 | 10.7 | (2,-1,-1,4) |
| 58.49 | 1.5781 | 4.6 | (0,0,0,6) |
| 60.39 | 1.5328 | 13.9 | (2,0,-2,4) |
| 60.93 | 1.5205 | 5.8 | (3,-1,-2,0) |
| 60.93 | 1.5205 | 2.9 | (3,-2,-1,0) |
| 63.30 | 1.4691 | 7.9 | (1,0,-1,6) |
| 64.35 | 1.4477 | 14.6 | (3,-1,-2,2) |
| 64.35 | 1.4477 | 7.3 | (3,-2,-1,2) |
| 68.50 | 1.3698 | 1.2 | (3,-1,-2,3) |
| 70.19 | 1.3410 | 5.4 | (3,0,-3,0) |
| 70.19 | 1.3410 | 2.7 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
-0.17662
eV/atom
Energy/atom
-2.21795
eV/atom
Energy above Hull
0.2160
eV/atom
Uncorrected Energy
-2.2179
eV/atom
Volume/atom
22.12
ų
c/a Ratio
2.0384
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0155
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
KVRH
43.494
GPa
GVRH
9.418
GPa
Young's Modulus E
26.352
GPa
Poisson Ratio ν
0.399
Pugh Ratio K/G
4.618
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
5.117
Lame λ
37.215
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.742
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11251
Reference Citation
The crystal structure and related material properties of Mg3Au were obtained from the Materials Project database (MP-ID: mp-11251, 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_Mg3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64518730
_cell_length_b 4.64518730
_cell_length_c 9.46855100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998997
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Au
_chemical_formula_sum 'Mg6 Au2'
_cell_volume 176.93781404
_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 0.33333300 0.66666700 0.90951400 1.0
Mg Mg1 1 0.66666700 0.33333300 0.40951400 1.0
Mg Mg2 1 0.33333300 0.66666700 0.25000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.75000000 1.0
Mg Mg4 1 0.33333300 0.66666700 0.59048600 1.0
Mg Mg5 1 0.66666700 0.33333300 0.09048600 1.0
Au Au6 1 0.00000000 0.00000000 0.75000000 1.0
Au Au7 1 0.00000000 0.00000000 0.25000000 1.0
