TbNb2B2Ru5

High-Entropy Materials HEA

MP-ID: mp-3292036 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TbNb2B2Ru5

MP-ID

mp-3292036

Elements

Sites

Density

10.3467

g/cm³

Volume

279.80

Å³

Cell a

9.5398

Cell b

9.5398

Cell c

3.0748

α Angle

90.00

β Angle

90.00

γ Angle

89.26

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
13.04	6.7889	1.5	(1,1,0)
20.71	4.2881	4.6	(2,1,0)
20.93	4.2442	2.8	(2,-1,0)
26.60	3.3511	6.9	(2,-2,0)
28.06	3.1797	6.4	(3,0,0)
29.04	3.0748	8.9	(0,0,1)
30.55	2.9265	2.1	(1,0,1)
31.95	2.8009	12.1	(1,1,1)
33.68	2.6615	2.0	(2,3,0)
33.68	2.6615	2.0	(3,2,0)
34.09	2.6301	27.7	(3,-2,0)
34.71	2.5843	8.6	(2,0,1)
35.94	2.4988	90.1	(2,1,1)
36.07	2.4900	61.5	(2,-1,1)
37.72	2.3848	17.3	(4,0,0)
38.81	2.3206	73.8	(4,1,0)
39.05	2.3066	41.0	(1,-4,0)
39.05	2.3066	41.0	(4,-1,0)
39.55	2.2788	32.3	(2,2,1)
39.79	2.2656	35.7	(2,-2,1)
39.84	2.2630	15.3	(3,3,0)
40.37	2.2341	14.8	(3,-3,0)
41.87	2.1575	92.9	(3,1,1)
42.04	2.1491	100.0	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.51859

eV/atom

Energy/atom

-22.76958

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7696

eV/atom

Volume/atom

13.99

Å³

c/a Ratio

0.3223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.8553

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.268%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3598

smaller = more stable mixing

VEC

6.500

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)

aaahfhwu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292036

Reference Citation

The crystal structure and related material properties of TbNb2B2Ru5 were obtained from the Materials Project database (MP-ID: mp-3292036, 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_TbNb2B2Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53977885
_cell_length_b   9.53977961
_cell_length_c   3.07475441
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.26368897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNb2B2Ru5
_chemical_formula_sum   'Tb2 Nb4 B4 Ru10'
_cell_volume   279.80226010
_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
  Tb  Tb0  1  0.17582450  0.17582450  0.00000000  1.0
  Tb  Tb1  1  0.82417550  0.82417550  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  0.67518560  0.32481440  0.00000000  1.0
  Nb  Nb5  1  0.32481440  0.67518560  0.00000000  1.0
  B  B6  1  0.37977818  0.37977818  0.00000000  1.0
  B  B7  1  0.62022182  0.62022182  0.00000000  1.0
  B  B8  1  0.87884753  0.12115247  0.00000000  1.0
  B  B9  1  0.12115247  0.87884753  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  0.43996425  0.22356196  0.50000000  1.0
  Ru  Ru13  1  0.56003575  0.77643804  0.50000000  1.0
  Ru  Ru14  1  0.91778053  0.28543553  0.50000000  1.0
  Ru  Ru15  1  0.08221947  0.71456447  0.50000000  1.0
  Ru  Ru16  1  0.71456447  0.08221947  0.50000000  1.0
  Ru  Ru17  1  0.28543553  0.91778053  0.50000000  1.0
  Ru  Ru18  1  0.77643804  0.56003575  0.50000000  1.0
  Ru  Ru19  1  0.22356196  0.43996425  0.50000000  1.0

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