Mg3Au
Traditional Materials TRAMP-ID: mp-1078964 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Mg3Au
MP-ID
mp-1078964
Elements
2
Sites
8
Density
5.6134
g/cm³
Volume
159.67
ų
Cell a
4.6634
Å
Cell b
4.6634
Å
Cell c
8.4769
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
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 |
|---|---|---|---|
| 20.96 | 4.2384 | 60.2 | (0,0,0,2) |
| 22.01 | 4.0391 | 27.7 | (1,0,-1,0) |
| 22.01 | 4.0384 | 14.1 | (1,-1,0,0) |
| 24.41 | 3.6464 | 100.0 | (1,0,-1,1) |
| 24.42 | 3.6458 | 49.9 | (1,-1,0,1) |
| 30.57 | 2.9240 | 8.7 | (1,0,-1,2) |
| 30.58 | 2.9237 | 4.4 | (1,-1,0,2) |
| 38.61 | 2.3321 | 26.1 | (1,1,-2,0) |
| 38.61 | 2.3317 | 52.2 | (2,-1,-1,0) |
| 38.90 | 2.3153 | 63.0 | (1,0,-1,3) |
| 38.90 | 2.3152 | 31.4 | (1,-1,0,3) |
| 42.66 | 2.1192 | 11.0 | (0,0,0,4) |
| 44.33 | 2.0433 | 17.9 | (1,1,-2,2) |
| 44.34 | 2.0430 | 35.7 | (2,-1,-1,2) |
| 44.88 | 2.0196 | 4.5 | (2,0,-2,0) |
| 44.89 | 2.0192 | 2.2 | (2,-2,0,0) |
| 46.21 | 1.9646 | 19.1 | (2,0,-2,1) |
| 46.22 | 1.9642 | 9.6 | (2,-2,0,1) |
| 48.51 | 1.8766 | 3.0 | (1,0,-1,4) |
| 48.51 | 1.8765 | 1.5 | (1,-1,0,4) |
| 50.03 | 1.8232 | 2.4 | (2,0,-2,2) |
| 50.04 | 1.8229 | 1.2 | (2,-2,0,2) |
| 55.97 | 1.6430 | 21.8 | (2,0,-2,3) |
| 55.97 | 1.6428 | 11.0 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
-0.37611
eV/atom
Energy/atom
-2.41744
eV/atom
Energy above Hull
0.0165
eV/atom
Uncorrected Energy
-16.1867
eV/atom
Volume/atom
19.96
ų
c/a Ratio
1.8177
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
Mg · 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
0.875
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1078964
Reference Citation
The crystal structure and related material properties of Mg3Au were obtained from the Materials Project database (MP-ID: mp-1078964, 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 4.66342267
_cell_length_b 4.66342267
_cell_length_c 8.47685410
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98777414
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Au
_chemical_formula_sum 'Mg6 Au2'
_cell_volume 159.67186215
_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 -0.00000420 0.00000420 0.75000000 1.0
Mg Mg1 1 0.00000420 -0.00000420 0.25000000 1.0
Mg Mg2 1 0.66712637 0.33287363 0.07736978 1.0
Mg Mg3 1 0.33287363 0.66712637 0.92263022 1.0
Mg Mg4 1 0.33287363 0.66712637 0.57736978 1.0
Mg Mg5 1 0.66712637 0.33287363 0.42263022 1.0
Au Au6 1 0.66681262 0.33318738 0.75000000 1.0
Au Au7 1 0.33318738 0.66681262 0.25000000 1.0
