Basic Information
Formula
Ce(CuSb)2
MP-ID
mp-1006321
Elements
3
Sites
10
Density
7.6802
g/cm³
Volume
220.85
ų
Cell a
4.6265
Å
Cell b
4.6265
Å
Cell c
10.3178
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 17.19 | 5.1589 | 1.9 | (0,0,2) |
| 25.87 | 3.4443 | 2.6 | (1,0,2) |
| 25.91 | 3.4393 | 4.4 | (0,0,3) |
| 27.26 | 3.2715 | 13.2 | (1,1,0) |
| 28.63 | 3.1185 | 10.2 | (1,1,1) |
| 32.41 | 2.7628 | 100.0 | (1,1,2) |
| 32.44 | 2.7602 | 59.9 | (1,0,3) |
| 34.78 | 2.5794 | 3.5 | (0,0,4) |
| 38.93 | 2.3133 | 71.2 | (2,0,0) |
| 44.74 | 2.0256 | 20.4 | (1,1,4) |
| 47.34 | 1.9204 | 1.0 | (2,1,2) |
| 47.36 | 1.9195 | 3.5 | (2,0,3) |
| 48.29 | 1.8846 | 23.2 | (1,0,5) |
| 51.55 | 1.7729 | 31.9 | (2,1,3) |
| 53.19 | 1.7222 | 4.1 | (2,0,4) |
| 56.24 | 1.6357 | 23.7 | (2,2,0) |
| 57.15 | 1.6119 | 1.2 | (1,0,6) |
| 60.86 | 1.5222 | 12.2 | (1,1,6) |
| 62.92 | 1.4772 | 1.6 | (2,2,3) |
| 63.60 | 1.4630 | 2.4 | (3,1,0) |
| 63.69 | 1.4611 | 19.8 | (2,1,5) |
| 64.31 | 1.4486 | 2.2 | (3,1,1) |
| 66.42 | 1.4075 | 24.1 | (3,1,2) |
| 66.44 | 1.4072 | 7.3 | (3,0,3) |
Energy Properties
Formation Energy/atom
-0.47057
eV/atom
Energy/atom
-4.94924
eV/atom
Energy above Hull
0.1288
eV/atom
Uncorrected Energy
-4.8724
eV/atom
Volume/atom
22.08
ų
c/a Ratio
2.2301
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.2937
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.010390
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.3392
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.252%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3485
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.918
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1006321
Reference Citation
The crystal structure and related material properties of Ce(CuSb)2 were obtained from the Materials Project database (MP-ID: mp-1006321, 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_Ce(CuSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62653000
_cell_length_b 4.62653000
_cell_length_c 10.31775600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(CuSb)2
_chemical_formula_sum 'Ce2 Cu4 Sb4'
_cell_volume 220.84929563
_cell_formula_units_Z 2
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
Ce Ce0 1 0.50000000 0.00000000 0.75603500 1.0
Ce Ce1 1 0.00000000 0.50000000 0.24396500 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.37118700 1.0
Cu Cu5 1 0.00000000 0.50000000 0.62881300 1.0
Sb Sb6 1 0.50000000 0.00000000 0.12904400 1.0
Sb Sb7 1 0.00000000 0.50000000 0.87095600 1.0
Sb Sb8 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb9 1 0.50000000 0.50000000 0.50000000 1.0
