SrUS2

High-Entropy Materials HEA

MP-ID: mp-674944 · Space group: I-42d (#122)

Materials Project API

Basic Information

Formula

SrUS2

MP-ID

mp-674944

Elements

Sites

Density

5.6241

g/cm³

Volume

460.34

Å³

Cell a

9.1115

Cell b

9.1115

Cell c

9.1115

α Angle

127.63

β Angle

127.63

γ Angle

77.22

Space Group

I-42d

Point Group

-42m

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
12.64	7.0017	42.2	(1,0,0)
19.98	4.4429	25.6	(1,1,0)
21.74	4.0875	7.5	(2,1,-1)
22.11	4.0205	25.2	(1,-1,1)
25.01	3.5599	36.3	(2,2,-2)
25.44	3.5009	97.2	(2,0,0)
25.55	3.4866	77.1	(1,0,1)
31.20	2.8663	100.0	(2,1,0)
31.47	2.8429	6.9	(0,0,2)
33.38	2.6845	4.7	(3,2,-2)
33.63	2.6652	9.1	(3,1,-1)
35.30	2.5428	7.6	(1,-1,2)
37.56	2.3946	4.4	(2,0,1)
40.40	2.2326	47.9	(3,2,-1)
40.61	2.2215	7.3	(2,2,0)
40.96	2.2033	35.0	(1,0,2)
41.22	2.1901	2.4	(3,3,-2)
43.75	2.0691	17.7	(3,1,0)
44.32	2.0437	24.3	(4,2,-2)
44.91	2.0185	19.6	(2,1,1)
46.02	1.9721	2.8	(4,3,-3)
46.97	1.9346	34.6	(3,-1,1)
47.03	1.9322	14.8	(2,-1,2)
49.79	1.8315	8.8	(1,1,2)

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Energy Properties

Formation Energy/atom

-1.45566

eV/atom

Energy/atom

-29.24460

eV/atom

Energy above Hull

0.5950

eV/atom

Uncorrected Energy

-6.4764

eV/atom

Volume/atom

28.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.8477

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.717%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7237

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbxxh aaadzrzv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674944

Reference Citation

The crystal structure and related material properties of SrUS2 were obtained from the Materials Project database (MP-ID: mp-674944, 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_SrUS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11147961
_cell_length_b   9.11147961
_cell_length_c   9.11147961
_cell_angle_alpha   127.63232838
_cell_angle_beta   127.63232838
_cell_angle_gamma   77.22140306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrUS2
_chemical_formula_sum   'Sr4 U4 S8'
_cell_volume   460.33825072
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.37500000  0.01617800  0.14117800  1.0
  Sr  Sr1  1  0.98382200  0.12500000  0.35882200  1.0
  Sr  Sr2  1  0.87500000  0.23382200  0.85882200  1.0
  Sr  Sr3  1  0.76617800  0.62500000  0.64117800  1.0
  U  U4  1  0.46970700  0.12500000  0.84470700  1.0
  U  U5  1  0.28029300  0.62500000  0.15529300  1.0
  U  U6  1  0.37500000  0.53029300  0.65529300  1.0
  U  U7  1  0.87500000  0.71970700  0.34470700  1.0
  S  S8  1  0.59315300  0.88701000  0.95944200  1.0
  S  S9  1  0.63701000  0.84315300  0.45944200  1.0
  S  S10  1  0.38371100  0.17756900  0.54055800  1.0
  S  S11  1  0.11299000  0.07243100  0.70614300  1.0
  S  S12  1  0.92756900  0.63371100  0.04055800  1.0
  S  S13  1  0.82243100  0.36299000  0.20614300  1.0
  S  S14  1  0.36628900  0.40684700  0.29385700  1.0
  S  S15  1  0.15684700  0.61628900  0.79385700  1.0

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