Basic Information
Formula
K4GaAu8
MP-ID
mp-31484
Elements
3
Sites
26
Density
9.1393
g/cm³
Volume
654.77
ų
Cell a
10.8904
Å
Cell b
10.8904
Å
Cell c
11.0501
Å
α Angle
83.08
°
β Angle
83.08
°
γ Angle
30.23
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
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 |
|---|---|---|---|
| 8.48 | 10.4314 | 19.0 | (1,1,0) |
| 10.95 | 8.0771 | 8.5 | (1,1,1) |
| 12.42 | 7.1265 | 8.5 | (1,1,-1) |
| 16.17 | 5.4819 | 3.5 | (0,0,2) |
| 17.00 | 5.2157 | 54.2 | (2,2,0) |
| 17.31 | 5.1229 | 52.0 | (1,1,2) |
| 17.90 | 4.9558 | 2.0 | (2,2,1) |
| 18.33 | 4.8394 | 100.0 | (1,0,-1) |
| 22.36 | 3.9759 | 1.3 | (2,1,-1) |
| 23.32 | 3.8139 | 3.2 | (1,0,-2) |
| 24.36 | 3.6546 | 1.4 | (0,0,3) |
| 24.79 | 3.5917 | 4.9 | (1,1,3) |
| 24.99 | 3.5633 | 3.1 | (2,2,-2) |
| 25.62 | 3.4772 | 4.6 | (3,3,0) |
| 26.84 | 3.3222 | 4.7 | (1,1,-3) |
| 26.97 | 3.3061 | 5.3 | (2,1,-2) |
| 27.87 | 3.2014 | 1.6 | (3,3,-1) |
| 28.01 | 3.1855 | 2.7 | (2,2,3) |
| 28.54 | 3.1281 | 6.2 | (3,2,-1) |
| 28.64 | 3.1174 | 2.6 | (3,3,2) |
| 28.92 | 3.0877 | 8.4 | (1,0,3) |
| 30.54 | 2.9270 | 1.7 | (2,1,3) |
| 31.50 | 2.8402 | 1.6 | (1,-1,0) |
| 32.16 | 2.7835 | 6.6 | (3,3,-2) |
Energy Properties
Formation Energy/atom
-0.33310
eV/atom
Energy/atom
-2.92884
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.2521
eV/atom
Volume/atom
25.18
ų
c/a Ratio
1.0147
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.615
Element Family
N/A
Solute Fraction
0.385
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.711
Family
Au-rich Multi-Component
Matrix Element
Au · 0.615
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31484
Reference Citation
The crystal structure and related material properties of K4GaAu8 were obtained from the Materials Project database (MP-ID: mp-31484, 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_K4GaAu8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.89041045
_cell_length_b 10.89041045
_cell_length_c 11.05007790
_cell_angle_alpha 83.08443906
_cell_angle_beta 83.08443906
_cell_angle_gamma 30.23472840
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4GaAu8
_chemical_formula_sum 'K8 Ga2 Au16'
_cell_volume 654.76669246
_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
K K0 1 0.48550344 0.48550344 0.83366909 1.0
K K1 1 0.51449656 0.51449656 0.16633091 1.0
K K2 1 0.28452657 0.28452657 0.89761876 1.0
K K3 1 0.71547343 0.71547343 0.10238124 1.0
K K4 1 0.22427766 0.22427766 0.59277426 1.0
K K5 1 0.77572234 0.77572234 0.40722574 1.0
K K6 1 0.04613795 0.04613795 0.65681132 1.0
K K7 1 0.95386205 0.95386205 0.34318868 1.0
Ga Ga8 1 0.67393460 0.67393460 0.76250921 1.0
Ga Ga9 1 0.32606540 0.32606540 0.23749079 1.0
Au Au10 1 0.79082237 0.79082237 0.73251871 1.0
Au Au11 1 0.20917763 0.20917763 0.26748129 1.0
Au Au12 1 0.62412619 0.62412619 0.57328968 1.0
Au Au13 1 0.37587381 0.37587381 0.42671032 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.00000000 -0.00000000 -0.00000000 1.0
Au Au16 1 0.09949146 0.09949146 0.14765604 1.0
Au Au17 1 0.90050854 0.90050854 0.85234396 1.0
Au Au18 1 0.85226872 0.35216536 0.36746805 1.0
Au Au19 1 0.64783464 0.14773128 0.63253195 1.0
Au Au20 1 0.14773128 0.64783464 0.63253195 1.0
Au Au21 1 0.35216536 0.85226872 0.36746805 1.0
Au Au22 1 0.12080136 0.64384432 0.07897667 1.0
Au Au23 1 0.35615568 0.87919864 0.92102333 1.0
Au Au24 1 0.87919864 0.35615568 0.92102333 1.0
Au Au25 1 0.64384432 0.12080136 0.07897667 1.0
