TmNb2B2Ru5

High-Entropy Materials HEA

MP-ID: mp-3292258 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TmNb2B2Ru5

MP-ID

mp-3292258

Elements

Sites

Density

10.5798

g/cm³

Volume

276.78

Å³

Cell a

9.4935

Cell b

9.4935

Cell c

3.0711

α Angle

90.00

β Angle

90.00

γ Angle

89.59

Space Group

Cmmm

Point Group

mmm

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
9.32	9.4933	4.4	(1,0,0)
13.14	6.7369	3.0	(1,1,0)
13.24	6.6889	2.5	(1,-1,0)
20.86	4.2577	6.6	(2,1,0)
20.98	4.2334	3.1	(2,-1,0)
26.65	3.3445	7.5	(2,-2,0)
28.20	3.1644	3.6	(0,3,0)
28.20	3.1644	3.6	(3,0,0)
29.08	3.0711	7.6	(0,0,1)
30.60	2.9220	2.4	(1,0,1)
32.03	2.7944	11.8	(1,1,1)
33.93	2.6417	2.0	(2,3,0)
33.93	2.6417	2.0	(3,2,0)
34.17	2.6243	26.7	(3,-2,0)
34.79	2.5784	9.6	(2,0,1)
36.06	2.4907	92.3	(2,1,1)
36.13	2.4859	63.2	(2,-1,1)
37.91	2.3733	15.9	(4,0,0)
39.06	2.3063	74.4	(4,1,0)
39.19	2.2986	83.9	(4,-1,0)
39.72	2.2694	29.3	(2,2,1)
39.85	2.2621	38.6	(2,-2,1)
40.16	2.2456	16.0	(3,3,0)
40.46	2.2296	15.6	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.55237

eV/atom

Energy/atom

-23.19283

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1928

eV/atom

Volume/atom

13.84

Å³

c/a Ratio

0.3235

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

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

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

0.8618

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.268%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3261

smaller = more stable mixing

VEC

6.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.498

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfifi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292258

Reference Citation

The crystal structure and related material properties of TmNb2B2Ru5 were obtained from the Materials Project database (MP-ID: mp-3292258, 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_TmNb2B2Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49353675
_cell_length_b   9.49353774
_cell_length_c   3.07105851
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.59043128
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmNb2B2Ru5
_chemical_formula_sum   'Tm2 Nb4 B4 Ru10'
_cell_volume   276.77898525
_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  0.17548670  0.17548670  0.00000000  1.0
  Tm  Tm1  1  0.82451330  0.82451330  0.00000000  1.0
  Nb  Nb2  1  0.50000000  0.00000000  0.00000000  1.0
  Nb  Nb3  1  0.00000000  0.50000000  0.00000000  1.0
  Nb  Nb4  1  0.67582033  0.32417967  0.00000000  1.0
  Nb  Nb5  1  0.32417967  0.67582033  0.00000000  1.0
  B  B6  1  0.37889151  0.37889151  0.00000000  1.0
  B  B7  1  0.62110849  0.62110849  0.00000000  1.0
  B  B8  1  0.87985485  0.12014515  0.00000000  1.0
  B  B9  1  0.12014515  0.87985485  0.00000000  1.0
  Ru  Ru10  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru11  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru12  1  0.43801404  0.22231336  0.50000000  1.0
  Ru  Ru13  1  0.56198596  0.77768664  0.50000000  1.0
  Ru  Ru14  1  0.91956955  0.28494658  0.50000000  1.0
  Ru  Ru15  1  0.08043045  0.71505342  0.50000000  1.0
  Ru  Ru16  1  0.71505342  0.08043045  0.50000000  1.0
  Ru  Ru17  1  0.28494658  0.91956955  0.50000000  1.0
  Ru  Ru18  1  0.77768664  0.56198596  0.50000000  1.0
  Ru  Ru19  1  0.22231336  0.43801404  0.50000000  1.0

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