Basic Information
Formula
ScInPd2
MP-ID
mp-31339
Elements
3
Sites
4
Density
8.8321
g/cm³
Volume
70.06
ų
Cell a
4.6272
Å
Cell b
4.6272
Å
Cell c
4.6272
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.55 | 3.7781 | 10.5 | (1,0,0) |
| 27.26 | 3.2719 | 3.3 | (1,1,0) |
| 38.93 | 2.3136 | 100.0 | (1,0,-1) |
| 38.93 | 2.3136 | 20.0 | (2,1,1) |
| 46.00 | 1.9731 | 1.4 | (1,0,2) |
| 46.00 | 1.9731 | 3.2 | (1,1,-1) |
| 56.23 | 1.6360 | 13.2 | (2,0,2) |
| 56.23 | 1.6360 | 6.6 | (2,2,0) |
| 70.50 | 1.3358 | 3.3 | (1,0,3) |
| 70.50 | 1.3358 | 13.1 | (0,3,1) |
| 70.50 | 1.3358 | 16.4 | (2,-1,-1) |
| 70.50 | 1.3358 | 3.3 | (3,1,0) |
| 70.50 | 1.3358 | 3.3 | (3,3,2) |
| 83.58 | 1.1568 | 2.1 | (0,2,-2) |
| 83.58 | 1.1568 | 6.2 | (2,2,4) |
| 83.58 | 1.1568 | 4.1 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.87435
eV/atom
Energy/atom
-20.84884
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.8488
eV/atom
Volume/atom
17.51
ų
c/a Ratio
1.0000
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
KVRH
118.985
GPa
GVRH
41.443
GPa
Young's Modulus E
111.396
GPa
Poisson Ratio ν
0.344
Pugh Ratio K/G
2.871
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.183
Lame λ
91.356
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31339
Reference Citation
The crystal structure and related material properties of ScInPd2 were obtained from the Materials Project database (MP-ID: mp-31339, 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_ScInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62720855
_cell_length_b 4.62720891
_cell_length_c 4.62720982
_cell_angle_alpha 60.00000822
_cell_angle_beta 60.00000560
_cell_angle_gamma 60.00001481
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInPd2
_chemical_formula_sum 'Sc1 In1 Pd2'
_cell_volume 70.05553753
_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 0.50000000 0.50000000 0.50000000 1.0
In In1 1 -0.00000000 0.00000000 0.00000000 1.0
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1.0
