K2Au3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-8700 · Space group: Immm (#71)
Basic Information
Formula
K2Au3
MP-ID
mp-8700
Elements
2
Sites
5
Density
8.2223
g/cm³
Volume
135.13
ų
Cell a
4.9296
Å
Cell b
5.5127
Å
Cell c
6.1952
Å
α Angle
116.40
°
β Angle
113.43
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 17.84 | 4.9724 | 100.0 | (0,0,1) |
| 18.40 | 4.8221 | 8.7 | (0,1,0) |
| 18.40 | 4.8209 | 8.7 | (0,1,-1) |
| 20.10 | 4.4173 | 7.8 | (1,0,0) |
| 20.11 | 4.4162 | 7.8 | (1,0,-1) |
| 24.22 | 3.6748 | 2.5 | (1,-1,0) |
| 24.22 | 3.6746 | 2.5 | (1,1,-1) |
| 30.24 | 2.9558 | 7.5 | (1,1,0) |
| 30.24 | 2.9554 | 7.5 | (1,-1,1) |
| 30.24 | 2.9552 | 7.5 | (1,-1,-1) |
| 30.25 | 2.9546 | 7.5 | (1,1,-2) |
| 31.49 | 2.8412 | 6.4 | (0,1,1) |
| 31.50 | 2.8405 | 6.4 | (0,1,-2) |
| 32.48 | 2.7564 | 1.2 | (0,2,-1) |
| 32.55 | 2.7513 | 6.2 | (1,0,1) |
| 32.56 | 2.7504 | 6.2 | (1,0,-2) |
| 36.13 | 2.4862 | 24.2 | (0,0,2) |
| 36.45 | 2.4648 | 28.9 | (2,0,-1) |
| 37.30 | 2.4110 | 4.0 | (0,2,0) |
| 37.30 | 2.4105 | 4.0 | (0,2,-2) |
| 38.50 | 2.3385 | 21.2 | (1,2,-1) |
| 38.50 | 2.3385 | 21.2 | (1,-2,0) |
| 38.50 | 2.3384 | 21.2 | (1,-2,1) |
| 38.50 | 2.3381 | 21.1 | (1,2,-2) |
Energy Properties
Formation Energy/atom
-0.37528
eV/atom
Energy/atom
-33.13356
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.1336
eV/atom
Volume/atom
27.03
ų
c/a Ratio
1.2567
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
KVRH
33.183
GPa
GVRH
14.542
GPa
Young's Modulus E
38.065
GPa
Poisson Ratio ν
0.309
Pugh Ratio K/G
2.282
Vickers Hardness Est.
0.647
GPa
Ductility
Brittle
Anisotropy
1.857
Lame λ
23.488
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.752
Family
Binary Alloy
Matrix Element
Au · 0.600
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.8570
Homogeneous Poisson ν
0.3090
Debye Temperature
153.7
K
Sound Velocity
1,487.1
m/s
Homogeneity
0.3090
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8700
Reference Citation
The crystal structure and related material properties of K2Au3 were obtained from the Materials Project database (MP-ID: mp-8700, 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_K2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92962216
_cell_length_b 5.51272103
_cell_length_c 6.19521178
_cell_angle_alpha 116.40167336
_cell_angle_beta 113.42566183
_cell_angle_gamma 90.00413966
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Au3
_chemical_formula_sum 'K2 Au3'
_cell_volume 135.12800966
_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
K K0 1 0.19477636 0.69467842 0.38966510 1.0
K K1 1 0.80522364 0.30532158 0.61033490 1.0
Au Au2 1 0.00000000 -0.00000000 -0.00000000 1.0
Au Au3 1 0.49996767 0.25278983 0.99988993 1.0
Au Au4 1 0.50003233 0.74721017 0.00011007 1.0
