Basic Information
Formula
Sc2CuIr
MP-ID
mp-867794
Elements
3
Sites
4
Density
8.5357
g/cm³
Volume
67.25
ų
Cell a
4.5641
Å
Cell b
4.5658
Å
Cell c
4.5660
Å
α Angle
59.97
°
β Angle
59.98
°
γ Angle
59.98
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.87 | 3.7281 | 42.9 | (1,1,1) |
| 23.88 | 3.7270 | 42.9 | (0,0,1) |
| 23.88 | 3.7269 | 42.9 | (0,1,0) |
| 23.88 | 3.7258 | 42.8 | (1,0,0) |
| 27.63 | 3.2283 | 59.5 | (0,1,1) |
| 27.64 | 3.2274 | 59.4 | (1,0,1) |
| 27.64 | 3.2272 | 59.4 | (1,1,0) |
| 39.47 | 2.2830 | 100.0 | (1,1,2) |
| 39.47 | 2.2829 | 100.0 | (1,2,1) |
| 39.49 | 2.2820 | 99.9 | (2,1,1) |
| 39.49 | 2.2820 | 99.9 | (0,1,-1) |
| 39.49 | 2.2819 | 99.9 | (1,-1,0) |
| 39.49 | 2.2818 | 99.9 | (1,0,-1) |
| 46.65 | 1.9471 | 7.7 | (1,2,2) |
| 46.66 | 1.9466 | 7.6 | (0,1,2) |
| 46.66 | 1.9466 | 7.6 | (0,2,1) |
| 46.66 | 1.9466 | 7.6 | (2,1,2) |
| 46.66 | 1.9465 | 7.6 | (2,2,1) |
| 46.67 | 1.9464 | 7.6 | (1,0,2) |
| 46.67 | 1.9463 | 7.6 | (1,2,0) |
| 46.67 | 1.9461 | 7.6 | (1,-1,-1) |
| 46.68 | 1.9460 | 7.6 | (1,-1,1) |
| 46.68 | 1.9460 | 7.6 | (1,1,-1) |
| 46.68 | 1.9459 | 7.6 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.70330
eV/atom
Energy/atom
-7.10394
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.2477
eV/atom
Volume/atom
16.81
ų
c/a Ratio
1.0004
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
129.422
GPa
GVRH
46.495
GPa
Young's Modulus E
124.568
GPa
Poisson Ratio ν
0.340
Pugh Ratio K/G
2.784
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.514
Lame λ
98.425
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.3361
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.384%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3609
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-49.669
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867794
Reference Citation
The crystal structure and related material properties of Sc2CuIr were obtained from the Materials Project database (MP-ID: mp-867794, 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_Sc2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56407456
_cell_length_b 4.56578822
_cell_length_c 4.56595914
_cell_angle_alpha 59.97337323
_cell_angle_beta 59.98050410
_cell_angle_gamma 59.98311108
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuIr
_chemical_formula_sum 'Sc2 Cu1 Ir1'
_cell_volume 67.24788308
_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 0.00002004 0.00000170 0.99999360 1.0
Sc Sc1 1 0.49997897 0.50000034 0.50000543 1.0
Cu Cu2 1 0.24999819 0.24999752 0.24999818 1.0
Ir Ir3 1 0.75000079 0.74999843 0.75000079 1.0
