Basic Information
Formula
Sm2CuIr
MP-ID
mp-867887
Elements
3
Sites
4
Density
10.6045
g/cm³
Volume
87.14
ų
Cell a
4.9763
Å
Cell b
4.9763
Å
Cell c
4.9763
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
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.87 | 4.0632 | 10.6 | (1,1,1) |
| 36.10 | 2.4882 | 100.0 | (2,1,1) |
| 42.61 | 2.1219 | 5.9 | (2,2,1) |
| 51.97 | 1.7594 | 17.6 | (2,2,0) |
| 57.04 | 1.6145 | 2.6 | (3,2,2) |
| 64.91 | 1.4365 | 35.9 | (3,3,2) |
| 69.39 | 1.3544 | 2.0 | (3,3,3) |
| 76.58 | 1.2441 | 11.1 | (4,2,2) |
| 80.79 | 1.1896 | 2.1 | (4,3,2) |
| 87.71 | 1.1127 | 16.2 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.54884
eV/atom
Energy/atom
-31.21684
eV/atom
Energy above Hull
0.0434
eV/atom
Uncorrected Energy
-6.0777
eV/atom
Volume/atom
21.78
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
89.382
GPa
GVRH
30.369
GPa
Young's Modulus E
81.838
GPa
Poisson Ratio ν
0.347
Pugh Ratio K/G
2.943
Vickers Hardness Est.
1.166
GPa
Ductility
Brittle
Anisotropy
0.020
Lame λ
69.136
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0200
Homogeneous Poisson ν
0.3470
Debye Temperature
262.7
K
Sound Velocity
1,902.0
m/s
Homogeneity
0.3470
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867887
Reference Citation
The crystal structure and related material properties of Sm2CuIr were obtained from the Materials Project database (MP-ID: mp-867887, 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_Sm2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97633044
_cell_length_b 4.97633044
_cell_length_c 4.97633044
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CuIr
_chemical_formula_sum 'Sm2 Cu1 Ir1'
_cell_volume 87.13901265
_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
Sm Sm0 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm1 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1.0
