Basic Information
Formula
K3PbAu5
MP-ID
mp-31471
Elements
3
Sites
18
Density
9.0779
g/cm³
Volume
479.01
ų
Cell a
5.7457
Å
Cell b
8.4534
Å
Cell c
11.1053
Å
α Angle
112.37
°
β Angle
104.95
°
γ Angle
89.96
°
Space Group
Imma
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 |
|---|---|---|---|
| 8.97 | 9.8622 | 40.3 | (0,0,1) |
| 11.39 | 7.7703 | 2.5 | (0,1,0) |
| 11.39 | 7.7694 | 2.7 | (0,1,-1) |
| 17.08 | 5.1902 | 87.0 | (0,1,1) |
| 17.09 | 5.1895 | 87.3 | (0,1,-2) |
| 18.67 | 4.7536 | 100.0 | (1,1,-1) |
| 18.68 | 4.7503 | 99.9 | (1,-1,0) |
| 24.91 | 3.5750 | 1.1 | (0,1,2) |
| 24.91 | 3.5746 | 1.0 | (0,1,-3) |
| 27.13 | 3.2874 | 4.1 | (0,0,3) |
| 27.80 | 3.2094 | 4.3 | (0,2,1) |
| 27.80 | 3.2089 | 4.1 | (0,2,-3) |
| 29.53 | 3.0251 | 14.0 | (1,2,0) |
| 29.55 | 3.0233 | 14.0 | (1,2,-3) |
| 29.55 | 3.0231 | 13.9 | (1,-2,2) |
| 29.56 | 3.0219 | 14.1 | (1,-2,-1) |
| 31.13 | 2.8728 | 23.5 | (2,0,-1) |
| 32.45 | 2.7590 | 10.6 | (2,0,0) |
| 32.47 | 2.7574 | 10.2 | (2,0,-2) |
| 33.12 | 2.7050 | 13.6 | (1,1,2) |
| 33.13 | 2.7042 | 13.5 | (1,-1,3) |
| 33.15 | 2.7026 | 13.4 | (1,1,-4) |
| 33.15 | 2.7022 | 13.2 | (1,-1,-3) |
| 33.24 | 2.6955 | 4.7 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.37176
eV/atom
Energy/atom
-36.73451
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.7345
eV/atom
Volume/atom
26.61
ų
c/a Ratio
1.9328
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.668
Family
Au-rich Multi-Component
Matrix Element
Au · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31471
Reference Citation
The crystal structure and related material properties of K3PbAu5 were obtained from the Materials Project database (MP-ID: mp-31471, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_K3PbAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74568491
_cell_length_b 8.45337221
_cell_length_c 11.10526935
_cell_angle_alpha 112.37432591
_cell_angle_beta 104.95480333
_cell_angle_gamma 89.95771498
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3PbAu5
_chemical_formula_sum 'K6 Pb2 Au10'
_cell_volume 479.00891576
_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 0.74999566 0.37530411 0.49955312 1.0
K K1 1 0.25000434 0.62469589 0.50044688 1.0
K K2 1 0.08517379 0.70495481 0.16946374 1.0
K K3 1 0.58498567 0.96350636 0.16910860 1.0
K K4 1 0.91482621 0.29504519 0.83053626 1.0
K K5 1 0.41501433 0.03649364 0.83089140 1.0
Pb Pb6 1 0.74976790 0.91660448 0.49972990 1.0
Pb Pb7 1 0.25023210 0.08339552 0.50027010 1.0
Au Au8 1 0.64379690 0.60436403 0.28714262 1.0
Au Au9 1 0.35620310 0.39563597 0.71285738 1.0
Au Au10 1 0.50000000 0.50000000 -0.00000000 1.0
Au Au11 1 0.14450683 0.18225106 0.28711909 1.0
Au Au12 1 0.18528510 0.68565465 0.86999184 1.0
Au Au13 1 0.85549317 0.81774894 0.71288091 1.0
Au Au14 1 0.81471490 0.31434535 0.13000816 1.0
Au Au15 1 0.68454585 0.68488579 0.86951633 1.0
Au Au16 1 0.00000000 -0.00000000 -0.00000000 1.0
Au Au17 1 0.31545415 0.31511421 0.13048367 1.0
