Basic Information
Formula
Sc6InPt7
MP-ID
mp-3295418
Elements
3
Sites
14
Density
11.6660
g/cm³
Volume
249.12
ų
Cell a
7.3848
Å
Cell b
7.3848
Å
Cell c
7.3848
Å
α Angle
113.75
°
β Angle
113.75
°
γ Angle
113.75
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 22.90 | 3.8839 | 2.4 | (1,1,-1) |
| 22.90 | 3.8839 | 1.2 | (1,-1,-1) |
| 24.94 | 3.5707 | 1.7 | (1,1,-2) |
| 24.94 | 3.5707 | 3.3 | (2,-1,-1) |
| 27.11 | 3.2891 | 78.1 | (2,0,-1) |
| 27.11 | 3.2891 | 39.0 | (1,0,-2) |
| 28.87 | 3.0923 | 1.9 | (2,0,-2) |
| 34.11 | 2.6286 | 1.5 | (2,1,-2) |
| 35.99 | 2.4954 | 1.8 | (0,2,0) |
| 37.16 | 2.4192 | 1.6 | (3,-1,-1) |
| 38.51 | 2.3376 | 100.0 | (2,1,-3) |
| 38.51 | 2.3376 | 50.0 | (3,-1,-2) |
| 38.92 | 2.3141 | 98.3 | (2,1,-1) |
| 38.92 | 2.3141 | 49.2 | (1,-1,-2) |
| 40.02 | 2.2530 | 3.2 | (3,0,-2) |
| 40.02 | 2.2530 | 1.6 | (2,0,-3) |
| 44.28 | 2.0454 | 1.9 | (3,0,-1) |
| 44.28 | 2.0454 | 3.8 | (1,0,-3) |
| 47.73 | 1.9054 | 8.5 | (3,1,-3) |
| 47.73 | 1.9054 | 16.5 | (3,-1,-3) |
| 48.42 | 1.8801 | 8.0 | (1,1,1) |
| 50.09 | 1.8209 | 1.1 | (4,-1,-2) |
| 50.75 | 1.7988 | 2.0 | (2,1,0) |
| 53.41 | 1.7153 | 1.1 | (3,1,-4) |
Energy Properties
Formation Energy/atom
-1.23479
eV/atom
Energy/atom
-33.47647
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.4765
eV/atom
Volume/atom
17.79
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
0.0002
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 · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.556
Family
Pt-rich Multi-Component
Matrix Element
Pt · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295418
Reference Citation
The crystal structure and related material properties of Sc6InPt7 were obtained from the Materials Project database (MP-ID: mp-3295418, 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_Sc6InPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38479171
_cell_length_b 7.38479161
_cell_length_c 7.38479201
_cell_angle_alpha 113.75194599
_cell_angle_beta 113.75193166
_cell_angle_gamma 113.75192352
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc6InPt7
_chemical_formula_sum 'Sc6 In1 Pt7'
_cell_volume 249.11609570
_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
Sc Sc0 1 0.95036609 0.23072163 0.36918395 1.0
Sc Sc1 1 0.23072163 0.36918395 0.95036609 1.0
Sc Sc2 1 0.36918395 0.95036609 0.23072163 1.0
Sc Sc3 1 0.04963391 0.76927837 0.63081605 1.0
Sc Sc4 1 0.76927837 0.63081605 0.04963391 1.0
Sc Sc5 1 0.63081605 0.04963391 0.76927837 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt7 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.11599237 0.56826630 0.26496070 1.0
Pt Pt9 1 0.56826630 0.26496070 0.11599237 1.0
Pt Pt10 1 0.26496070 0.11599237 0.56826630 1.0
Pt Pt11 1 0.88400763 0.43173370 0.73503930 1.0
Pt Pt12 1 0.43173370 0.73503930 0.88400763 1.0
Pt Pt13 1 0.73503930 0.88400763 0.43173370 1.0
