UPSe
高熵材料 HEAMP-ID: mp-9930 · Space group: P4/nmm (#129)
Basic Information
Formula
UPSe
MP-ID
mp-9930
Elements
3
Sites
6
Density
8.8772
g/cm³
Volume
130.18
ų
Cell a
3.8926
Å
Cell b
3.8926
Å
Cell c
8.5911
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 |
|---|---|---|---|
| 10.30 | 8.5911 | 5.2 | (0,0,1) |
| 20.68 | 4.2955 | 54.7 | (0,0,2) |
| 25.12 | 3.5457 | 100.0 | (1,0,1) |
| 31.00 | 2.8845 | 9.3 | (1,0,2) |
| 31.23 | 2.8637 | 6.6 | (0,0,3) |
| 32.53 | 2.7525 | 71.1 | (1,1,0) |
| 34.21 | 2.6213 | 14.0 | (1,1,1) |
| 38.86 | 2.3175 | 79.5 | (1,1,2) |
| 39.05 | 2.3067 | 88.5 | (1,0,3) |
| 42.07 | 2.1478 | 7.3 | (0,0,4) |
| 45.72 | 1.9845 | 1.9 | (1,1,3) |
| 46.67 | 1.9463 | 39.2 | (2,0,0) |
| 51.55 | 1.7728 | 21.6 | (2,0,2) |
| 53.72 | 1.7062 | 27.3 | (2,1,1) |
| 54.17 | 1.6933 | 6.6 | (1,1,4) |
| 57.09 | 1.6134 | 3.1 | (2,1,2) |
| 57.23 | 1.6097 | 4.5 | (2,0,3) |
| 58.74 | 1.5719 | 29.5 | (1,0,5) |
| 62.43 | 1.4876 | 46.1 | (2,1,3) |
| 64.62 | 1.4422 | 8.7 | (2,0,4) |
| 65.15 | 1.4318 | 2.2 | (0,0,6) |
| 68.13 | 1.3763 | 13.0 | (2,2,0) |
| 70.01 | 1.3438 | 2.9 | (1,0,6) |
| 72.06 | 1.3106 | 8.4 | (2,2,2) |
Energy Properties
Formation Energy/atom
-1.13113
eV/atom
Energy/atom
-7.86540
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.7276
eV/atom
Volume/atom
21.70
ų
c/a Ratio
2.2070
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.0493
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.038790
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
0.333
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
22.150%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4893
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-9930
Reference Citation
The crystal structure and related material properties of UPSe were obtained from the Materials Project database (MP-ID: mp-9930, 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_UPSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89264495
_cell_length_b 3.89264495
_cell_length_c 8.59106885
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UPSe
_chemical_formula_sum 'U2 P2 Se2'
_cell_volume 130.17775758
_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 0.00000000 0.50000000 0.74519816 1.0
U U1 1 0.50000000 -0.00000000 0.25480184 1.0
P P2 1 0.50000000 0.50000000 0.00000000 1.0
P P3 1 -0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.50000000 -0.00000000 0.62942896 1.0
Se Se5 1 -0.00000000 0.50000000 0.37057104 1.0
