Basic Information
Formula
ScInPt
MP-ID
mp-31297
Elements
3
Sites
9
Density
10.0945
g/cm³
Volume
175.12
ų
Cell a
7.6006
Å
Cell b
7.6006
Å
Cell c
3.5004
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.45 | 6.5823 | 5.4 | (1,0,-1,0) |
| 23.41 | 3.8003 | 86.0 | (2,-1,-1,0) |
| 25.45 | 3.5004 | 24.1 | (0,0,0,1) |
| 28.89 | 3.0906 | 47.3 | (1,0,-1,1) |
| 34.85 | 2.5747 | 55.7 | (2,-1,-1,1) |
| 36.10 | 2.4879 | 23.7 | (3,-1,-2,0) |
| 37.51 | 2.3978 | 100.0 | (2,0,-2,1) |
| 41.14 | 2.1941 | 93.3 | (3,0,-3,0) |
| 44.69 | 2.0279 | 87.1 | (3,-1,-2,1) |
| 47.87 | 1.9001 | 16.0 | (4,-2,-2,0) |
| 49.00 | 1.8591 | 17.0 | (3,0,-3,1) |
| 49.96 | 1.8256 | 3.7 | (4,-1,-3,0) |
| 52.27 | 1.7502 | 22.7 | (0,0,0,2) |
| 54.99 | 1.6700 | 4.6 | (4,-2,-2,1) |
| 55.87 | 1.6456 | 3.8 | (4,0,-4,0) |
| 56.88 | 1.6187 | 8.3 | (4,-1,-3,1) |
| 58.02 | 1.5897 | 15.8 | (2,-1,-1,2) |
| 61.40 | 1.5101 | 4.1 | (5,-2,-3,0) |
| 64.92 | 1.4364 | 20.2 | (5,-1,-4,0) |
| 65.17 | 1.4315 | 7.8 | (3,-1,-2,2) |
| 67.56 | 1.3866 | 30.1 | (5,-2,-3,1) |
| 67.56 | 1.3866 | 15.1 | (5,-3,-2,1) |
| 68.59 | 1.3682 | 40.7 | (3,0,-3,2) |
| 70.92 | 1.3289 | 1.9 | (4,1,-5,1) |
Energy Properties
Formation Energy/atom
-0.90330
eV/atom
Energy/atom
-5.95756
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.5113
eV/atom
Volume/atom
19.46
ų
c/a Ratio
0.4605
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
Sc · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Sc-rich Multi-Component
Matrix Element
Sc · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31297
Reference Citation
The crystal structure and related material properties of ScInPt were obtained from the Materials Project database (MP-ID: mp-31297, 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_ScInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60057638
_cell_length_b 7.60057638
_cell_length_c 3.50037759
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999812
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInPt
_chemical_formula_sum 'Sc3 In3 Pt3'
_cell_volume 175.12114598
_cell_formula_units_Z 3
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 0.60193864 0.00000000 -0.00000000 1.0
Sc Sc1 1 0.39806136 0.39806136 -0.00000000 1.0
Sc Sc2 1 0.00000000 0.60193864 0.00000000 1.0
In In3 1 0.72583437 0.72583437 0.50000000 1.0
In In4 1 0.00000000 0.27416563 0.50000000 1.0
In In5 1 0.27416563 0.00000000 0.50000000 1.0
Pt Pt6 1 0.66666700 0.33333300 0.50000000 1.0
Pt Pt7 1 0.00000000 -0.00000000 0.00000000 1.0
Pt Pt8 1 0.33333300 0.66666700 0.50000000 1.0
