K2PAu
Elasticity Data ELAMP-ID: mp-9687 · Space group: Cmcm (#63)
Basic Information
Formula
K2PAu
MP-ID
mp-9687
Elements
3
Sites
8
Density
4.5300
g/cm³
Volume
224.44
ų
Cell a
6.1347
Å
Cell b
6.1347
Å
Cell c
6.1979
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
105.80
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 15.01 | 5.9028 | 100.0 | (1,0,0) |
| 18.13 | 4.8931 | 37.1 | (1,-1,0) |
| 24.05 | 3.7003 | 11.7 | (1,1,0) |
| 28.09 | 3.1772 | 5.3 | (1,1,1) |
| 28.81 | 3.0990 | 2.5 | (0,0,2) |
| 29.93 | 2.9850 | 20.8 | (2,-1,0) |
| 29.93 | 2.9850 | 20.8 | (1,-2,0) |
| 30.28 | 2.9514 | 10.4 | (2,0,0) |
| 30.28 | 2.9514 | 10.4 | (0,2,0) |
| 32.64 | 2.7438 | 52.7 | (1,0,2) |
| 33.32 | 2.6893 | 4.7 | (2,-1,1) |
| 33.32 | 2.6893 | 4.7 | (1,-2,1) |
| 34.25 | 2.6181 | 21.5 | (1,-1,2) |
| 36.73 | 2.4466 | 7.7 | (2,-2,0) |
| 37.60 | 2.3920 | 9.9 | (2,1,0) |
| 37.60 | 2.3920 | 9.9 | (1,2,0) |
| 37.87 | 2.3758 | 22.5 | (1,1,2) |
| 40.42 | 2.2316 | 1.2 | (2,1,1) |
| 42.03 | 2.1499 | 6.2 | (2,-1,2) |
| 42.03 | 2.1499 | 6.2 | (1,-2,2) |
| 42.29 | 2.1372 | 12.5 | (2,0,2) |
| 42.29 | 2.1372 | 12.5 | (0,2,2) |
| 44.39 | 2.0408 | 3.6 | (3,-1,0) |
| 44.39 | 2.0408 | 3.6 | (1,-3,0) |
Energy Properties
Formation Energy/atom
-0.59562
eV/atom
Energy/atom
-18.50151
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.5015
eV/atom
Volume/atom
28.05
ų
c/a Ratio
1.0103
Electronic Properties
Metallic
Non-metal
Band Gap
0.952
eV
Direct Gap
Yes
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
21.569
GPa
GVRH
9.220
GPa
Young's Modulus E
24.210
GPa
Poisson Ratio ν
0.313
Pugh Ratio K/G
2.339
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.171
Lame λ
15.422
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.250
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.1710
Homogeneous Poisson ν
0.3130
Debye Temperature
172.5
K
Sound Velocity
1,596.2
m/s
Homogeneity
0.3130
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9687
Reference Citation
The crystal structure and related material properties of K2PAu were obtained from the Materials Project database (MP-ID: mp-9687, 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_K2PAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13471059
_cell_length_b 6.13470866
_cell_length_c 6.19794041
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.80475711
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2PAu
_chemical_formula_sum 'K4 P2 Au2'
_cell_volume 224.43918719
_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 0.97398888 0.31804187 0.75000000 1.0
K K1 1 0.02601112 0.68195813 0.25000000 1.0
K K2 1 0.68195813 0.02601112 0.25000000 1.0
K K3 1 0.31804187 0.97398888 0.75000000 1.0
P P4 1 0.25194705 0.25194705 0.25000000 1.0
P P5 1 0.74805295 0.74805295 0.75000000 1.0
Au Au6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.50000000 0.50000000 0.00000000 1.0
