TmNb5(B2Ru5)2

High-Entropy Materials HEA

MP-ID: mp-3296657 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TmNb5(B2Ru5)2

MP-ID

mp-3296657

Elements

Sites

Density

10.2795

g/cm³

Volume

272.58

Å³

Cell a

9.4606

Cell b

9.4606

Cell c

3.0455

α Angle

90.00

β Angle

90.00

γ Angle

90.23

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
9.35	9.4605	6.1	(1,0,0)
13.21	6.7032	2.5	(1,-1,0)
18.76	4.7303	1.5	(2,0,0)
20.96	4.2378	2.0	(2,-1,0)
21.03	4.2240	2.0	(2,1,0)
26.71	3.3381	3.0	(2,2,0)
28.30	3.1535	2.5	(3,0,0)
29.33	3.0455	13.3	(0,0,1)
29.83	2.9953	2.4	(3,-1,0)
29.90	2.9881	2.0	(3,1,0)
30.84	2.8990	3.4	(1,0,1)
32.29	2.7728	9.2	(1,-1,1)
34.11	2.6288	11.0	(3,-2,0)
34.24	2.6190	23.0	(3,2,0)
35.04	2.5607	8.2	(2,0,1)
36.33	2.4731	79.0	(2,-1,1)
36.37	2.4704	66.1	(2,1,1)
38.05	2.3651	21.5	(4,0,0)
39.23	2.2967	77.1	(4,-1,0)
39.30	2.2923	82.1	(4,1,0)
40.00	2.2540	33.8	(2,-2,1)
40.08	2.2498	38.9	(2,2,1)
40.37	2.2344	14.6	(3,-3,0)
40.54	2.2254	14.4	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.52925

eV/atom

Energy/atom

-22.65036

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6504

eV/atom

Volume/atom

13.63

Å³

c/a Ratio

0.3219

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0114

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

1.1648

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6843

J/mol·K

Ω Parameter

0.6929

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2959

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.662

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfosn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296657

Reference Citation

The crystal structure and related material properties of TmNb5(B2Ru5)2 were obtained from the Materials Project database (MP-ID: mp-3296657, 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_TmNb5(B2Ru5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.46060255
_cell_length_b   9.46060255
_cell_length_c   3.04553096
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.23208628
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmNb5(B2Ru5)2
_chemical_formula_sum   'Tm1 Nb5 B4 Ru10'
_cell_volume   272.58192345
_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  0.82461427  0.67538573  0.00000000  1.0
  Nb  Nb1  1  0.17706022  0.32293978  0.00000000  1.0
  Nb  Nb2  1  0.32424704  0.82267927  0.00000000  1.0
  Nb  Nb3  1  0.67732073  0.17575296  0.00000000  1.0
  Nb  Nb4  1  0.50168213  0.50065786  0.00000000  1.0
  Nb  Nb5  1  0.99934214  0.99831787  0.00000000  1.0
  B  B6  1  0.61931687  0.88068313  0.00000000  1.0
  B  B7  1  0.37717341  0.12282659  0.00000000  1.0
  B  B8  1  0.12279373  0.61968242  0.00000000  1.0
  B  B9  1  0.88031758  0.37720627  0.00000000  1.0
  Ru  Ru10  1  0.55984665  0.72448914  0.50000000  1.0
  Ru  Ru11  1  0.42667671  0.28277785  0.50000000  1.0
  Ru  Ru12  1  0.08010703  0.78159218  0.50000000  1.0
  Ru  Ru13  1  0.93051352  0.21650712  0.50000000  1.0
  Ru  Ru14  1  0.28349288  0.56948648  0.50000000  1.0
  Ru  Ru15  1  0.71840782  0.41989297  0.50000000  1.0
  Ru  Ru16  1  0.21722215  0.07332329  0.50000000  1.0
  Ru  Ru17  1  0.77551086  0.94015335  0.50000000  1.0
  Ru  Ru18  1  0.49628274  0.00371726  0.50000000  1.0
  Ru  Ru19  1  0.00807153  0.49192847  0.50000000  1.0

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