TmU3(Si5Os3)2

High-Entropy Materials HEA

MP-ID: mp-3294794 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

TmU3(Si5Os3)2

MP-ID

mp-3294794

Elements

Sites

Density

11.6143

g/cm³

Volume

329.59

Å³

Cell a

8.0782

Cell b

8.1148

Cell c

5.7629

α Angle

70.39

β Angle

70.69

γ Angle

93.42

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
11.83	7.4819	4.0	(1,0,0)
15.03	5.8932	2.8	(1,-1,0)
17.11	5.1835	1.3	(0,1,1)
17.17	5.1649	4.8	(1,0,1)
18.28	4.8523	2.5	(1,1,0)
23.20	3.8338	6.7	(1,-1,-1)
23.26	3.8241	6.2	(1,-1,1)
23.63	3.7647	18.6	(0,2,1)
23.72	3.7509	14.6	(0,2,0)
23.76	3.7455	18.6	(2,0,1)
23.79	3.7409	16.4	(2,0,0)
24.42	3.6452	83.7	(1,-2,0)
24.47	3.6383	75.6	(2,-1,0)
24.72	3.6020	22.9	(1,0,-1)
24.73	3.6002	14.8	(0,1,-1)
25.56	3.4857	5.9	(1,2,1)
25.63	3.4760	10.8	(2,1,1)
28.60	3.1217	22.9	(1,2,0)
28.64	3.1173	28.7	(2,1,0)
30.33	2.9466	73.6	(2,-2,0)
31.06	2.8794	72.3	(1,1,2)
32.89	2.7235	1.7	(1,-2,1)
32.97	2.7166	17.0	(0,1,2)
33.03	2.7122	11.4	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.68099

eV/atom

Energy/atom

-34.71080

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.7108

eV/atom

Volume/atom

16.48

Å³

c/a Ratio

0.7134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9197

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4956

J/mol·K

Ω Parameter

11.2117

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.367%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2971

smaller = more stable mixing

VEC

5.941

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.810

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8239

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294794

Reference Citation

The crystal structure and related material properties of TmU3(Si5Os3)2 were obtained from the Materials Project database (MP-ID: mp-3294794, 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_TmU3(Si5Os3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07816957
_cell_length_b   8.11482402
_cell_length_c   5.76290760
_cell_angle_alpha   70.38694453
_cell_angle_beta   70.68839777
_cell_angle_gamma   93.41844889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmU3(Si5Os3)2
_chemical_formula_sum   'Tm1 U3 Si10 Os6'
_cell_volume   329.59006222
_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  0.86517898  0.60183873  0.75842621  1.0
  U  U1  1  0.40430581  0.13112094  0.73862560  1.0
  U  U2  1  0.13061879  0.40516072  0.24410501  1.0
  U  U3  1  0.59768426  0.86520622  0.26319897  1.0
  Si  Si4  1  0.06513886  0.25875385  0.84067603  1.0
  Si  Si5  1  0.73704340  0.93811952  0.66791237  1.0
  Si  Si6  1  0.93617713  0.74046123  0.16131185  1.0
  Si  Si7  1  0.26333622  0.06184400  0.33415952  1.0
  Si  Si8  1  0.20230313  0.79014729  0.74720125  1.0
  Si  Si9  1  0.79257642  0.20475708  0.25880142  1.0
  Si  Si10  1  0.51706172  0.48708249  0.74473621  1.0
  Si  Si11  1  0.48855264  0.51288539  0.24902026  1.0
  Si  Si12  1  0.77487463  0.22629934  0.74738255  1.0
  Si  Si13  1  0.22208353  0.77537472  0.25269366  1.0
  Os  Os14  1  0.25276877  0.53937823  0.63335166  1.0
  Os  Os15  1  0.45448732  0.74554924  0.86314989  1.0
  Os  Os16  1  0.74875601  0.46029349  0.36239442  1.0
  Os  Os17  1  0.54520478  0.25430396  0.13516239  1.0
  Os  Os18  1  0.00486961  0.00023519  0.74699088  1.0
  Os  Os19  1  0.99697800  0.00118836  0.25069988  1.0

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