Basic Information
Formula
ZnRuPt6
MP-ID
mp-3202247
Elements
3
Sites
8
Density
18.7621
g/cm³
Volume
118.33
ų
Cell a
5.5107
Å
Cell b
5.5107
Å
Cell c
5.5107
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.82 | 3.8966 | 3.4 | (1,1,0) |
| 22.82 | 3.8966 | 6.8 | (1,0,1) |
| 32.50 | 2.7553 | 8.6 | (1,0,-1) |
| 40.08 | 2.2497 | 100.0 | (2,0,0) |
| 40.08 | 2.2497 | 33.3 | (0,2,0) |
| 46.62 | 1.9483 | 21.7 | (2,2,0) |
| 46.62 | 1.9483 | 43.5 | (2,0,2) |
| 52.51 | 1.7426 | 2.4 | (2,1,-1) |
| 52.51 | 1.7426 | 2.4 | (2,1,3) |
| 57.97 | 1.5908 | 2.7 | (3,0,1) |
| 68.05 | 1.3777 | 14.1 | (2,0,-2) |
| 68.05 | 1.3777 | 28.3 | (2,-2,0) |
| 72.82 | 1.2989 | 1.6 | (3,-1,0) |
| 77.46 | 1.2322 | 1.4 | (3,-1,2) |
| 82.02 | 1.1749 | 12.8 | (4,2,0) |
| 82.02 | 1.1749 | 38.5 | (4,0,2) |
| 86.53 | 1.1249 | 11.4 | (4,0,0) |
| 86.53 | 1.1249 | 3.8 | (0,4,0) |
Energy Properties
Formation Energy/atom
-0.19330
eV/atom
Energy/atom
-43.10098
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.1010
eV/atom
Volume/atom
14.79
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
Pt · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.664
Family
Pt-rich Multi-Component
Matrix Element
Pt · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202247
Reference Citation
The crystal structure and related material properties of ZnRuPt6 were obtained from the Materials Project database (MP-ID: mp-3202247, 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_ZnRuPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51065058
_cell_length_b 5.51065021
_cell_length_c 5.51065017
_cell_angle_alpha 60.00000026
_cell_angle_beta 60.00000247
_cell_angle_gamma 59.99999606
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnRuPt6
_chemical_formula_sum 'Zn1 Ru1 Pt6'
_cell_volume 118.32964448
_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
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru1 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt4 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt5 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1.0
