ScCu3
Traditional Materials TRAMP-ID: mp-973100 · Space group: Fm-3m (#225)
Basic Information
Formula
ScCu3
MP-ID
mp-973100
Elements
2
Sites
4
Density
7.0075
g/cm³
Volume
55.83
ų
Cell a
4.2932
Å
Cell b
4.2916
Å
Cell c
4.2903
Å
α Angle
59.96
°
β Angle
59.96
°
γ Angle
59.92
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
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 |
|---|---|---|---|
| 25.41 | 3.5056 | 3.6 | (1,1,1) |
| 25.43 | 3.5026 | 3.5 | (1,0,0) |
| 25.44 | 3.5017 | 3.4 | (0,0,1) |
| 25.44 | 3.5012 | 3.4 | (0,1,0) |
| 29.43 | 3.0353 | 2.5 | (1,1,0) |
| 29.45 | 3.0328 | 2.5 | (1,0,1) |
| 29.46 | 3.0323 | 2.5 | (0,1,1) |
| 42.09 | 2.1466 | 100.0 | (2,1,1) |
| 42.11 | 2.1458 | 99.9 | (1,2,1) |
| 42.12 | 2.1451 | 99.8 | (1,1,2) |
| 42.13 | 2.1447 | 99.7 | (1,0,-1) |
| 42.14 | 2.1442 | 99.6 | (0,1,-1) |
| 42.16 | 2.1435 | 99.5 | (1,-1,0) |
| 61.06 | 1.5177 | 30.4 | (2,2,0) |
| 61.11 | 1.5164 | 30.3 | (2,0,2) |
| 61.12 | 1.5161 | 30.3 | (0,2,2) |
| 76.91 | 1.2396 | 14.5 | (3,3,2) |
| 76.94 | 1.2392 | 14.5 | (3,2,3) |
| 76.96 | 1.2389 | 14.5 | (2,3,3) |
| 76.96 | 1.2389 | 14.5 | (3,1,0) |
| 77.00 | 1.2384 | 14.5 | (1,3,0) |
| 77.01 | 1.2383 | 14.5 | (3,0,1) |
| 77.01 | 1.2383 | 14.5 | (1,1,-2) |
| 77.03 | 1.2380 | 14.5 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.12814
eV/atom
Energy/atom
-11.11286
eV/atom
Energy above Hull
0.0492
eV/atom
Uncorrected Energy
-11.1129
eV/atom
Volume/atom
13.96
ų
c/a Ratio
0.9993
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
102.363
GPa
GVRH
7.858
GPa
Young's Modulus E
22.986
GPa
Poisson Ratio ν
0.463
Pugh Ratio K/G
13.027
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-23.872
Lame λ
97.124
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.854
Family
Cu-based Alloy
Matrix Element
Cu · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973100
Reference Citation
The crystal structure and related material properties of ScCu3 were obtained from the Materials Project database (MP-ID: mp-973100, 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_ScCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29323556
_cell_length_b 4.29158588
_cell_length_c 4.29025703
_cell_angle_alpha 59.96145053
_cell_angle_beta 59.96230212
_cell_angle_gamma 59.91761933
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu3
_chemical_formula_sum 'Sc1 Cu3'
_cell_volume 55.82767417
_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 0.75000013 0.75000149 0.74999902 1.0
Cu Cu1 1 0.25000094 0.24999843 0.24999836 1.0
Cu Cu2 1 0.00016588 0.99967206 0.99976921 1.0
Cu Cu3 1 0.49983506 0.50032901 0.50023342 1.0
