USbSe
高熵材料 HEAMP-ID: mp-9937 · Space group: P4/nmm (#129)
Basic Information
Formula
USbSe
MP-ID
mp-9937
Elements
3
Sites
6
Density
9.2343
g/cm³
Volume
157.79
ų
Cell a
4.2118
Å
Cell b
4.2118
Å
Cell c
8.8951
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 |
|---|---|---|---|
| 19.96 | 4.4476 | 6.5 | (0,0,2) |
| 23.37 | 3.8067 | 74.5 | (1,0,1) |
| 29.20 | 3.0582 | 1.4 | (1,0,2) |
| 30.00 | 2.9782 | 27.0 | (1,1,0) |
| 30.14 | 2.9650 | 44.1 | (0,0,3) |
| 31.68 | 2.8241 | 74.1 | (1,1,1) |
| 36.30 | 2.4746 | 100.0 | (1,1,2) |
| 37.08 | 2.4245 | 42.9 | (1,0,3) |
| 40.57 | 2.2238 | 4.7 | (0,0,4) |
| 42.95 | 2.1059 | 54.6 | (2,0,0) |
| 43.05 | 2.1012 | 5.4 | (1,1,3) |
| 46.16 | 1.9665 | 16.8 | (1,0,4) |
| 47.79 | 1.9033 | 3.2 | (2,0,2) |
| 49.46 | 1.8427 | 21.7 | (2,1,1) |
| 51.27 | 1.7819 | 2.0 | (1,1,4) |
| 53.36 | 1.7169 | 35.7 | (2,0,3) |
| 56.12 | 1.6388 | 4.8 | (1,0,5) |
| 58.01 | 1.5899 | 24.0 | (2,1,3) |
| 60.55 | 1.5291 | 6.0 | (2,0,4) |
| 60.63 | 1.5273 | 18.2 | (1,1,5) |
| 62.36 | 1.4891 | 18.3 | (2,2,0) |
| 64.87 | 1.4373 | 12.7 | (2,1,4) |
| 66.18 | 1.4121 | 1.3 | (2,2,2) |
| 66.91 | 1.3984 | 15.5 | (1,0,6) |
Energy Properties
Formation Energy/atom
-0.96073
eV/atom
Energy/atom
-7.26617
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.2005
eV/atom
Volume/atom
26.30
ų
c/a Ratio
2.1119
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.5071
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.034900
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
U · 0.333
Element Family
Actinide
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.893%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4793
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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-9937
Reference Citation
The crystal structure and related material properties of USbSe were obtained from the Materials Project database (MP-ID: mp-9937, 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_USbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21182274
_cell_length_b 4.21182274
_cell_length_c 8.89511311
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USbSe
_chemical_formula_sum 'U2 Sb2 Se2'
_cell_volume 157.79442131
_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
U U0 1 0.75000000 0.75000000 0.71011527 1.0
U U1 1 0.25000000 0.25000000 0.28988473 1.0
Sb Sb2 1 0.75000000 0.25000000 0.00000000 1.0
Sb Sb3 1 0.25000000 0.75000000 0.00000000 1.0
Se Se4 1 0.75000000 0.75000000 0.37138870 1.0
Se Se5 1 0.25000000 0.25000000 0.62861130 1.0
