TmNb(SiTc)2

High-Entropy Materials HEA

MP-ID: mp-3295877 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TmNb(SiTc)2

MP-ID

mp-3295877

Elements

Sites

Density

8.9196

g/cm³

Volume

287.08

Å³

Cell a

3.3853

Cell b

6.9965

Cell c

12.1212

α Angle

89.58

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
7.29	12.1208	3.6	(0,0,1)
12.65	6.9963	2.3	(0,1,0)
14.57	6.0787	9.3	(0,1,1)
14.62	6.0604	2.9	(0,0,2)
14.67	6.0401	2.1	(0,1,-1)
19.45	4.5642	1.3	(0,1,-2)
22.00	4.0403	1.2	(0,0,3)
25.38	3.5100	22.2	(0,1,3)
25.46	3.4981	33.4	(0,2,0)
25.54	3.4877	13.9	(0,1,-3)
26.33	3.3853	1.9	(1,0,0)
26.47	3.3676	1.4	(0,2,1)
27.35	3.2605	1.5	(1,0,1)
29.31	3.0473	1.2	(1,1,0)
29.39	3.0394	8.9	(0,2,2)
29.48	3.0302	3.5	(0,0,4)
29.58	3.0200	8.0	(0,2,-2)
30.22	2.9576	1.9	(1,1,1)
30.24	2.9554	28.5	(1,0,2)
30.27	2.9531	11.6	(1,1,-1)
32.10	2.7881	1.1	(0,1,4)
32.94	2.7190	2.1	(1,1,-2)
33.77	2.6543	1.3	(0,2,3)
34.57	2.5948	1.4	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.72563

eV/atom

Energy/atom

-22.28096

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2810

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

3.5806

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

2.1229

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.336%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2457

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295877

Reference Citation

The crystal structure and related material properties of TmNb(SiTc)2 were obtained from the Materials Project database (MP-ID: mp-3295877, 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_TmNb(SiTc)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38525217
_cell_length_b   6.99644508
_cell_length_c   12.12114805
_cell_angle_alpha   89.57819560
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmNb(SiTc)2
_chemical_formula_sum   'Tm3 Nb3 Si6 Tc6'
_cell_volume   287.07835002
_cell_formula_units_Z   3
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  0.30202116  0.29882534  1.0
  Tm  Tm1  1  0.50000000  0.29501053  0.70107929  1.0
  Tm  Tm2  1  0.50000000  0.80433853  0.20180105  1.0
  Nb  Nb3  1  0.50000000  0.40294755  0.99388538  1.0
  Nb  Nb4  1  0.50000000  0.89795545  0.50720572  1.0
  Nb  Nb5  1  0.50000000  0.79504560  0.79962618  1.0
  Si  Si6  1  0.00000000  0.98880641  0.66887425  1.0
  Si  Si7  1  0.00000000  0.49874142  0.15426111  1.0
  Si  Si8  1  0.00000000  0.50380596  0.83388803  1.0
  Si  Si9  1  0.00000000  0.99622228  0.34594398  1.0
  Si  Si10  1  0.50000000  0.00463759  0.99783427  1.0
  Si  Si11  1  0.50000000  0.49978668  0.50025078  1.0
  Tc  Tc12  1  0.00000000  0.74466954  0.99157113  1.0
  Tc  Tc13  1  0.00000000  0.23919157  0.50379042  1.0
  Tc  Tc14  1  0.00000000  0.63149689  0.62884710  1.0
  Tc  Tc15  1  0.00000000  0.13750921  0.11787264  1.0
  Tc  Tc16  1  0.00000000  0.12173443  0.87259882  1.0
  Tc  Tc17  1  0.00000000  0.63627520  0.38184350  1.0

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