TmSi2Tc3Mo

High-Entropy Materials HEA

MP-ID: mp-3292948 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

TmSi2Tc3Mo

MP-ID

mp-3292948

Elements

Sites

Density

9.1958

g/cm³

Volume

222.12

Å³

Cell a

6.8804

Cell b

7.6793

Cell c

4.2040

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
23.17	3.8397	5.9	(0,2,0)
24.13	3.6876	24.7	(0,1,1)
24.82	3.5873	22.1	(1,0,1)
25.90	3.4402	21.0	(2,0,0)
26.58	3.3530	1.3	(1,-2,0)
27.44	3.2502	31.9	(1,-1,1)
27.44	3.2502	34.7	(1,1,1)
34.21	2.6213	70.6	(1,-2,1)
34.21	2.6213	66.7	(1,2,1)
35.02	2.5623	10.6	(2,-2,0)
35.02	2.5621	11.6	(2,2,0)
35.69	2.5155	76.1	(2,-1,1)
35.69	2.5155	71.8	(2,1,1)
37.49	2.3992	60.7	(1,-3,0)
37.49	2.3991	57.5	(1,3,0)
41.07	2.1976	27.2	(3,-1,0)
41.07	2.1975	27.6	(3,1,0)
41.26	2.1879	69.6	(2,-2,1)
41.26	2.1878	74.9	(2,2,1)
41.29	2.1864	9.2	(0,3,1)
43.03	2.1020	100.0	(0,0,2)
43.43	2.0837	14.7	(1,-3,1)
43.43	2.0837	14.9	(1,3,1)
44.10	2.0537	4.3	(2,-3,0)

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Energy Properties

Formation Energy/atom

-0.59371

eV/atom

Energy/atom

-22.97008

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9701

eV/atom

Volume/atom

15.87

Å³

c/a Ratio

0.6110

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

4.7621

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2587

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.898

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292948

Reference Citation

The crystal structure and related material properties of TmSi2Tc3Mo were obtained from the Materials Project database (MP-ID: mp-3292948, 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_TmSi2Tc3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88035506
_cell_length_b   7.67930661
_cell_length_c   4.20399070
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00356046
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmSi2Tc3Mo
_chemical_formula_sum   'Tm2 Si4 Tc6 Mo2'
_cell_volume   222.12354937
_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
  Tm  Tm0  1  0.50000000  0.50000000  0.50000000  1.0
  Tm  Tm1  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si2  1  0.77395040  0.19112909  0.50000000  1.0
  Si  Si3  1  0.22604960  0.80887091  0.50000000  1.0
  Si  Si4  1  0.26900906  0.31258169  0.00000000  1.0
  Si  Si5  1  0.73099094  0.68741831  0.00000000  1.0
  Tc  Tc6  1  0.15283792  0.61199994  0.00000000  1.0
  Tc  Tc7  1  0.84716208  0.38800006  0.00000000  1.0
  Tc  Tc8  1  0.91636118  0.65591342  0.50000000  1.0
  Tc  Tc9  1  0.08363882  0.34408658  0.50000000  1.0
  Tc  Tc10  1  0.58397826  0.16427232  0.00000000  1.0
  Tc  Tc11  1  0.41602174  0.83572768  0.00000000  1.0
  Mo  Mo12  1  0.65041032  0.88594774  0.50000000  1.0
  Mo  Mo13  1  0.34958968  0.11405226  0.50000000  1.0

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