Tm3Nb3(Si2Ru5)2

High-Entropy Materials HEA

MP-ID: mp-3294099 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm3Nb3(Si2Ru5)2

MP-ID

mp-3294099

Elements

Sites

Density

10.0856

g/cm³

Volume

314.23

Å³

Cell a

9.8903

Cell b

9.8903

Cell c

3.2125

α Angle

90.00

β Angle

90.00

γ Angle

89.98

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
8.94	9.8903	1.9	(1,0,0)
8.94	9.8903	1.9	(0,1,0)
12.66	6.9921	1.5	(1,-1,0)
17.94	4.9451	1.2	(2,0,0)
20.07	4.4238	6.8	(2,1,0)
20.08	4.4224	4.6	(2,-1,0)
25.48	3.4960	3.8	(2,-2,0)
27.05	3.2968	1.5	(3,0,0)
27.77	3.2125	1.2	(0,0,1)
28.54	3.1279	2.2	(3,1,0)
28.54	3.1272	1.6	(3,-1,0)
28.54	3.1272	1.6	(1,-3,0)
29.23	3.0553	2.2	(1,0,1)
30.62	2.9193	1.0	(1,1,1)
30.63	2.9191	1.1	(1,-1,1)
32.64	2.7436	2.5	(3,2,0)
32.64	2.7436	2.5	(2,3,0)
32.65	2.7426	12.5	(3,-2,0)
33.26	2.6939	13.6	(2,0,1)
34.50	2.5994	60.1	(2,1,1)
34.51	2.5991	48.0	(2,-1,1)
36.33	2.4726	3.9	(4,0,0)
37.49	2.3990	67.6	(4,1,0)
37.50	2.3985	35.8	(4,-1,0)

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Energy Properties

Formation Energy/atom

-0.68718

eV/atom

Energy/atom

-24.13247

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1325

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

0.3248

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5123

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2376

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2894

J/mol·K

Ω Parameter

1.2400

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.725%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3490

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.301

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8927

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294099

Reference Citation

The crystal structure and related material properties of Tm3Nb3(Si2Ru5)2 were obtained from the Materials Project database (MP-ID: mp-3294099, 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_Tm3Nb3(Si2Ru5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89024824
_cell_length_b   9.89024744
_cell_length_c   3.21246490
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.97737546
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Nb3(Si2Ru5)2
_chemical_formula_sum   'Tm3 Nb3 Si4 Ru10'
_cell_volume   314.23366248
_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  0.17253985  0.82746015  0.00000000  1.0
  Tm  Tm1  1  0.32686849  0.32650600  0.00000000  1.0
  Tm  Tm2  1  0.67349400  0.67313151  0.00000000  1.0
  Nb  Nb3  1  0.49849242  0.99906816  0.00000000  1.0
  Nb  Nb4  1  0.00093184  0.50150758  0.00000000  1.0
  Nb  Nb5  1  0.82634998  0.17365002  0.00000000  1.0
  Si  Si6  1  0.62861913  0.37138087  0.00000000  1.0
  Si  Si7  1  0.37500662  0.62499338  0.00000000  1.0
  Si  Si8  1  0.12329821  0.12668428  0.00000000  1.0
  Si  Si9  1  0.87331572  0.87670179  0.00000000  1.0
  Ru  Ru10  1  0.50264435  0.49735565  0.50000000  1.0
  Ru  Ru11  1  0.99214666  0.00785334  0.50000000  1.0
  Ru  Ru12  1  0.57929588  0.20512952  0.50000000  1.0
  Ru  Ru13  1  0.43380995  0.79075078  0.50000000  1.0
  Ru  Ru14  1  0.05885626  0.28905908  0.50000000  1.0
  Ru  Ru15  1  0.92991656  0.71065056  0.50000000  1.0
  Ru  Ru16  1  0.28934944  0.07008344  0.50000000  1.0
  Ru  Ru17  1  0.71094092  0.94114374  0.50000000  1.0
  Ru  Ru18  1  0.20924922  0.56619005  0.50000000  1.0
  Ru  Ru19  1  0.79487048  0.42070412  0.50000000  1.0

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