Basic Information
Formula
YbCuSb
MP-ID
mp-9439
Elements
3
Sites
6
Density
9.4846
g/cm³
Volume
125.48
ų
Cell a
4.2764
Å
Cell b
4.2764
Å
Cell c
7.9229
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.03 | 3.7034 | 13.2 | (1,0,-1,0) |
| 26.57 | 3.3550 | 7.5 | (1,0,-1,1) |
| 33.11 | 2.7053 | 50.0 | (1,-1,0,2) |
| 33.11 | 2.7053 | 100.0 | (1,0,-1,2) |
| 42.02 | 2.1502 | 1.5 | (1,0,-1,3) |
| 42.27 | 2.1382 | 46.9 | (2,-1,-1,0) |
| 42.27 | 2.1382 | 23.5 | (1,1,-2,0) |
| 45.81 | 1.9807 | 18.6 | (0,0,0,4) |
| 49.21 | 1.8517 | 1.4 | (2,0,-2,0) |
| 52.38 | 1.7466 | 3.5 | (1,0,-1,4) |
| 54.72 | 1.6775 | 35.7 | (2,0,-2,2) |
| 64.09 | 1.4531 | 40.1 | (2,-1,-1,4) |
| 66.84 | 1.3998 | 1.2 | (3,-1,-2,0) |
| 69.49 | 1.3527 | 1.6 | (2,0,-2,4) |
| 71.48 | 1.3198 | 21.2 | (3,-1,-2,2) |
| 71.48 | 1.3198 | 10.6 | (2,1,-3,2) |
| 76.61 | 1.2438 | 13.1 | (1,0,-1,6) |
| 77.29 | 1.2345 | 3.9 | (3,-3,0,0) |
| 77.29 | 1.2345 | 7.7 | (3,0,-3,0) |
| 84.81 | 1.1431 | 1.3 | (3,-1,-2,4) |
Energy Properties
Formation Energy/atom
-0.66925
eV/atom
Energy/atom
-25.03008
eV/atom
Energy above Hull
0.1787
eV/atom
Uncorrected Energy
-25.0301
eV/atom
Volume/atom
20.91
ų
c/a Ratio
1.8527
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.6435
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.012%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4170
smaller = more stable mixing
VEC
10.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.222
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9439
Reference Citation
The crystal structure and related material properties of YbCuSb were obtained from the Materials Project database (MP-ID: mp-9439, 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_YbCuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27636429
_cell_length_b 4.27636429
_cell_length_c 7.92285845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000756
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCuSb
_chemical_formula_sum 'Yb2 Cu2 Sb2'
_cell_volume 125.47635206
_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
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.66666700 0.33333300 0.25000000 1.0
Cu Cu3 1 0.33333300 0.66666700 0.75000000 1.0
Sb Sb4 1 0.33333300 0.66666700 0.25000000 1.0
Sb Sb5 1 0.66666700 0.33333300 0.75000000 1.0
