USiSe

High-Entropy Materials HEA

MP-ID: mp-1025140 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

USiSe

MP-ID

mp-1025140

Elements

Sites

Density

9.1560

g/cm³

Volume

125.17

Å³

Cell a

8.7391

Cell b

8.7391

Cell c

8.7391

α Angle

154.32

β Angle

154.32

γ Angle

36.63

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.66	8.2963	15.1	(1,1,-1)
21.42	4.1482	68.3	(2,2,-2)
23.52	3.7820	79.8	(1,0,0)
28.07	3.1787	38.8	(2,1,-1)
32.37	2.7655	14.6	(3,3,-3)
32.60	2.7465	95.3	(0,0,1)
34.40	2.6074	22.7	(1,1,0)
35.58	2.5231	71.5	(3,2,-2)
39.34	2.2901	100.0	(2,2,-1)
43.64	2.0741	7.5	(4,4,-4)
44.79	2.0234	51.0	(4,3,-3)
46.61	1.9488	8.3	(3,3,-2)
46.78	1.9421	51.2	(1,-1,1)
48.12	1.8910	1.8	(2,0,0)
51.99	1.7589	28.1	(3,1,-1)
53.00	1.7276	19.3	(1,0,1)
55.14	1.6655	9.4	(5,4,-4)
55.44	1.6573	13.1	(2,1,0)
55.52	1.6552	6.8	(4,4,-3)
58.03	1.5893	10.9	(4,2,-2)
60.12	1.5390	31.9	(3,2,-1)
65.75	1.4202	2.4	(5,5,-4)
65.89	1.4176	9.4	(5,3,-3)
66.50	1.4061	28.8	(6,5,-5)

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Energy Properties

Formation Energy/atom

-0.92239

eV/atom

Energy/atom

-7.65993

eV/atom

Energy above Hull

0.0320

eV/atom

Uncorrected Energy

-7.5026

eV/atom

Volume/atom

20.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8985

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

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

20.510%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4786

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacjazl aaadcxsd aaaerdzc aaafadoy aaafcavq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025140

Reference Citation

The crystal structure and related material properties of USiSe were obtained from the Materials Project database (MP-ID: mp-1025140, 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_USiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73914415
_cell_length_b   8.73914415
_cell_length_c   8.73914415
_cell_angle_alpha   154.31997635
_cell_angle_beta   154.31997635
_cell_angle_gamma   36.63469140
_symmetry_Int_Tables_number   1
_chemical_formula_structural   USiSe
_chemical_formula_sum   'U2 Si2 Se2'
_cell_volume   125.16624163
_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  0.86791600  0.86791600  0.00000000  1.0
  U  U1  1  0.13208400  0.13208400  0.00000000  1.0
  Si  Si2  1  0.00000000  0.50000000  0.50000000  1.0
  Si  Si3  1  0.50000000  0.00000000  0.50000000  1.0
  Se  Se4  1  0.68408100  0.68408100  0.00000000  1.0
  Se  Se5  1  0.31591900  0.31591900  0.00000000  1.0

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