Basic Information
Formula
ScCu2
MP-ID
mp-1018149
Elements
2
Sites
3
Density
6.3951
g/cm³
Volume
44.67
ų
Cell a
3.2759
Å
Cell b
3.2759
Å
Cell c
4.7662
Å
α Angle
110.15
°
β Angle
110.15
°
γ Angle
89.97
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 21.34 | 4.1629 | 10.8 | (0,0,1) |
| 29.29 | 3.0491 | 2.8 | (1,0,-1) |
| 29.30 | 3.0477 | 3.2 | (1,0,0) |
| 38.87 | 2.3170 | 67.1 | (1,1,-1) |
| 38.89 | 2.3158 | 67.0 | (1,-1,0) |
| 42.69 | 2.1182 | 100.0 | (1,0,-2) |
| 42.72 | 2.1168 | 100.0 | (1,0,1) |
| 44.75 | 2.0254 | 1.8 | (1,1,-2) |
| 44.78 | 2.0237 | 3.4 | (1,-1,1) |
| 44.78 | 2.0237 | 1.6 | (1,1,0) |
| 56.16 | 1.6379 | 42.4 | (2,0,-1) |
| 60.75 | 1.5246 | 1.4 | (2,0,-2) |
| 60.78 | 1.5238 | 1.2 | (2,0,0) |
| 62.56 | 1.4848 | 2.4 | (1,0,-3) |
| 62.60 | 1.4840 | 2.3 | (1,0,2) |
| 67.50 | 1.3876 | 10.9 | (0,0,3) |
| 72.99 | 1.2963 | 17.7 | (2,1,-3) |
| 73.03 | 1.2955 | 17.7 | (2,-1,-2) |
| 73.05 | 1.2953 | 17.8 | (2,1,0) |
| 73.06 | 1.2952 | 17.7 | (2,-1,1) |
| 80.68 | 1.1910 | 6.3 | (1,1,-4) |
| 80.73 | 1.1903 | 12.6 | (1,-1,3) |
| 80.76 | 1.1900 | 6.3 | (1,1,2) |
| 83.43 | 1.1585 | 6.1 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.23642
eV/atom
Energy/atom
-11.26711
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.2671
eV/atom
Volume/atom
14.89
ų
c/a Ratio
1.4550
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
101.630
GPa
GVRH
42.846
GPa
Young's Modulus E
112.700
GPa
Poisson Ratio ν
0.315
Pugh Ratio K/G
2.372
Vickers Hardness Est.
3.559
GPa
Ductility
Brittle
Anisotropy
1.641
Lame λ
73.066
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.6410
Homogeneous Poisson ν
0.3150
Debye Temperature
350.4
K
Sound Velocity
2,896.8
m/s
Homogeneity
0.3150
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018149
Reference Citation
The crystal structure and related material properties of ScCu2 were obtained from the Materials Project database (MP-ID: mp-1018149, 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_ScCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27586449
_cell_length_b 3.27586449
_cell_length_c 4.76622137
_cell_angle_alpha 110.14689141
_cell_angle_beta 110.14689141
_cell_angle_gamma 89.97007199
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu2
_chemical_formula_sum 'Sc1 Cu2'
_cell_volume 44.67341018
_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 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.67312944 0.67312944 0.34768913 1.0
Cu Cu2 1 0.32687056 0.32687056 0.65231087 1.0
