Tm2Si4Tc5Os3

高熵材料 HEA

MP-ID: mp-3293819 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm2Si4Tc5Os3

MP-ID

mp-3293819

Elements

Sites

Density

11.5455

g/cm³

Volume

217.31

Å³

Cell a

7.5290

Cell b

7.1839

Cell c

4.0177

α Angle

90.00

β Angle

90.00

γ Angle

90.29

Space Group

Point Group

Crystal System

Monoclinic

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
11.75	7.5289	8.1	(1,0,0)
12.32	7.1839	6.9	(0,1,0)
17.02	5.2105	8.5	(1,-1,0)
17.10	5.1845	22.4	(1,1,0)
22.13	4.0177	2.0	(0,0,1)
23.63	3.7645	3.6	(2,0,0)
24.79	3.5919	40.7	(0,2,0)
25.12	3.5446	43.2	(1,0,1)
25.40	3.5066	1.1	(0,1,1)
26.68	3.3413	2.0	(2,-1,0)
27.46	3.2482	6.4	(1,-2,0)
27.57	3.2356	10.2	(1,2,0)
28.04	3.1817	31.1	(1,-1,1)
28.10	3.1757	50.9	(1,1,1)
32.60	2.7470	1.4	(2,0,1)
33.46	2.6778	1.3	(0,2,1)
34.42	2.6053	2.5	(2,-2,0)
34.60	2.5923	7.8	(2,2,0)
34.93	2.5690	95.2	(2,-1,1)
35.01	2.5627	74.5	(2,1,1)
35.54	2.5260	64.4	(1,-2,1)
35.63	2.5200	93.4	(1,2,1)
37.92	2.3729	65.5	(3,-1,0)
38.04	2.3655	63.2	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.60793

eV/atom

Energy/atom

-28.75909

eV/atom

Energy above Hull

0.0008

eV/atom

Uncorrected Energy

-28.7591

eV/atom

Volume/atom

15.52

Å³

c/a Ratio

0.5336

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0226

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.357

Element Family

4d-TM

Solute Fraction

0.643

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3337

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0887

J/mol·K

Ω Parameter

34.7940

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.212%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2808

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.739

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9621

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293819

Reference Citation

The crystal structure and related material properties of Tm2Si4Tc5Os3 were obtained from the Materials Project database (MP-ID: mp-3293819, 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_Tm2Si4Tc5Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52903303
_cell_length_b   7.18393890
_cell_length_c   4.01768213
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.28718215
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Si4Tc5Os3
_chemical_formula_sum   'Tm2 Si4 Tc5 Os3'
_cell_volume   217.30611664
_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  0.49990414  0.50001589  0.50000000  1.0
  Tm  Tm1  1  0.99958855  0.99801336  0.00000000  1.0
  Si  Si2  1  0.79872777  0.21914431  0.50000000  1.0
  Si  Si3  1  0.19996206  0.77796025  0.50000000  1.0
  Si  Si4  1  0.29978501  0.27994371  0.00000000  1.0
  Si  Si5  1  0.69813002  0.72054864  0.00000000  1.0
  Tc  Tc6  1  0.84199640  0.42300465  0.00000000  1.0
  Tc  Tc7  1  0.90262568  0.65204027  0.50000000  1.0
  Tc  Tc8  1  0.09596608  0.34449398  0.50000000  1.0
  Tc  Tc9  1  0.59734383  0.15779706  0.00000000  1.0
  Tc  Tc10  1  0.40544983  0.84816784  0.00000000  1.0
  Os  Os11  1  0.65945684  0.91825336  0.50000000  1.0
  Os  Os12  1  0.33850227  0.07994361  0.50000000  1.0
  Os  Os13  1  0.16256153  0.58067507  0.00000000  1.0

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