Ba(CuSb)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1080702 · Space group: P4/nmm (#129)
Basic Information
Formula
Ba(CuSb)2
MP-ID
mp-1080702
Elements
3
Sites
10
Density
7.1153
g/cm³
Volume
237.08
ų
Cell a
4.6900
Å
Cell b
4.6900
Å
Cell c
10.7783
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
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 |
|---|---|---|---|
| 16.45 | 5.3892 | 4.0 | (0,0,2) |
| 24.78 | 3.5928 | 5.7 | (0,0,3) |
| 25.17 | 3.5379 | 1.8 | (1,0,2) |
| 26.88 | 3.3163 | 12.6 | (1,1,0) |
| 28.15 | 3.1697 | 12.6 | (1,1,1) |
| 31.36 | 2.8521 | 66.1 | (1,0,3) |
| 31.68 | 2.8244 | 100.0 | (1,1,2) |
| 33.25 | 2.6946 | 3.3 | (0,0,4) |
| 38.39 | 2.3450 | 74.0 | (2,0,0) |
| 38.53 | 2.3364 | 1.1 | (1,0,4) |
| 42.02 | 2.1503 | 1.4 | (2,0,2) |
| 43.26 | 2.0913 | 25.9 | (1,1,4) |
| 46.23 | 1.9637 | 4.3 | (2,0,3) |
| 46.36 | 1.9587 | 22.4 | (1,0,5) |
| 50.38 | 1.8114 | 34.1 | (2,1,3) |
| 51.67 | 1.7689 | 3.8 | (2,0,4) |
| 54.72 | 1.6776 | 2.4 | (1,0,6) |
| 55.41 | 1.6582 | 24.7 | (2,2,0) |
| 58.43 | 1.5795 | 14.5 | (1,1,6) |
| 61.60 | 1.5056 | 1.9 | (2,2,3) |
| 61.70 | 1.5033 | 18.7 | (2,1,5) |
| 62.64 | 1.4831 | 2.3 | (3,1,0) |
| 63.30 | 1.4693 | 2.7 | (3,1,1) |
| 65.07 | 1.4335 | 7.8 | (3,0,3) |
Energy Properties
Formation Energy/atom
-0.54247
eV/atom
Energy/atom
-4.21754
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.4358
eV/atom
Volume/atom
23.71
ų
c/a Ratio
2.2982
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
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
1.0814
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.227%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4392
smaller = more stable mixing
VEC
6.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.960
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.606
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1080702
Reference Citation
The crystal structure and related material properties of Ba(CuSb)2 were obtained from the Materials Project database (MP-ID: mp-1080702, 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_Ba(CuSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69000535
_cell_length_b 4.69000535
_cell_length_c 10.77834115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CuSb)2
_chemical_formula_sum 'Ba2 Cu4 Sb4'
_cell_volume 237.08201066
_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
Ba Ba0 1 0.00000000 0.50000000 0.76169127 1.0
Ba Ba1 1 0.50000000 0.00000000 0.23830873 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 0.00000000 0.50000000 0.37132167 1.0
Cu Cu5 1 0.50000000 0.00000000 0.62867833 1.0
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb8 1 -0.00000000 0.50000000 0.12492214 1.0
Sb Sb9 1 0.50000000 -0.00000000 0.87507786 1.0
