TmU2S3O2

High-Entropy Materials HEA

MP-ID: mp-1025490 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

TmU2S3O2

MP-ID

mp-1025490

Elements

Sites

Density

8.4951

g/cm³

Volume

151.14

Å³

Cell a

10.8514

Cell b

10.8514

Cell c

10.8514

α Angle

159.88

β Angle

159.88

γ Angle

28.61

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
8.41	10.5150	27.4	(1,1,-1)
16.86	5.2575	6.7	(2,2,-2)
25.41	3.5050	29.2	(3,3,-3)
26.73	3.3348	100.0	(2,1,-2)
31.78	2.8161	25.9	(3,2,-3)
33.43	2.6808	52.5	(1,-1,0)
34.11	2.6288	1.2	(4,4,-4)
34.53	2.5977	1.4	(2,0,-1)
37.66	2.3882	1.2	(3,1,-2)
38.22	2.3546	16.9	(4,3,-4)
42.45	2.1294	38.6	(4,2,-3)
43.01	2.1030	5.6	(5,5,-5)
45.60	1.9892	14.0	(5,4,-5)
47.99	1.8956	22.7	(1,-1,1)
48.50	1.8769	4.0	(5,3,-4)
48.82	1.8655	1.7	(2,0,-2)
51.23	1.7832	1.5	(3,1,-3)
53.69	1.7071	7.3	(6,5,-6)
55.08	1.6674	14.7	(4,2,-4)
55.54	1.6546	13.6	(6,4,-5)
55.78	1.6480	28.5	(3,0,-2)
58.71	1.5725	9.1	(4,1,-3)
60.19	1.5375	1.3	(5,3,-5)
62.41	1.4879	9.6	(7,6,-7)

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Energy Properties

Formation Energy/atom

-2.69276

eV/atom

Energy/atom

-8.86444

eV/atom

Energy above Hull

0.0371

eV/atom

Uncorrected Energy

-8.5041

eV/atom

Volume/atom

18.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8411

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.375

Element Family

Metalloid-Nonmetal

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.812%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8384

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadbzan aaadvtyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025490

Reference Citation

The crystal structure and related material properties of TmU2S3O2 were obtained from the Materials Project database (MP-ID: mp-1025490, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TmU2S3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.85137043
_cell_length_b   10.85137043
_cell_length_c   10.85137043
_cell_angle_alpha   159.87898709
_cell_angle_beta   159.87898709
_cell_angle_gamma   28.60558533
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmU2S3O2
_chemical_formula_sum   'Tm1 U2 S3 O2'
_cell_volume   151.13522709
_cell_formula_units_Z   1
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
  Tm  Tm0  1  0.00000000  0.00000000  0.00000000  1.0
  U  U1  1  0.31407500  0.31407500  0.00000000  1.0
  U  U2  1  0.68592500  0.68592500  0.00000000  1.0
  S  S3  1  0.12754600  0.12754600  0.00000000  1.0
  S  S4  1  0.87245400  0.87245400  0.00000000  1.0
  S  S5  1  0.50000000  0.50000000  0.00000000  1.0
  O  O6  1  0.75000000  0.25000000  0.50000000  1.0
  O  O7  1  0.25000000  0.75000000  0.50000000  1.0

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