TbB2Ru3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-3186 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TbB2Ru3

MP-ID

mp-3186

Elements

Sites

Density

10.2153

g/cm³

Volume

78.64

Å³

Cell a

5.4811

Cell b

5.4811

Cell c

3.0224

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
18.69	4.7468	4.9	(1,0,-1,0)
29.56	3.0224	5.8	(0,0,0,1)
32.68	2.7406	3.5	(2,-1,-1,0)
35.20	2.5495	74.3	(1,0,-1,1)
37.91	2.3734	100.0	(2,0,-2,0)
44.63	2.0302	45.2	(2,-1,-1,1)
48.79	1.8667	11.2	(2,0,-2,1)
59.96	1.5428	31.9	(3,-1,-2,1)
61.35	1.5112	8.8	(0,0,0,2)
66.73	1.4018	13.3	(3,0,-3,1)
68.47	1.3703	18.8	(4,-2,-2,0)
74.42	1.2747	27.1	(2,0,-2,2)
76.30	1.2480	1.4	(2,2,-4,1)
79.39	1.2070	4.7	(1,3,-4,1)
79.39	1.2070	9.4	(4,-1,-3,1)
81.03	1.1867	3.6	(0,4,-4,0)
81.03	1.1867	7.2	(4,0,-4,0)
88.52	1.1046	1.9	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-0.46730

eV/atom

Energy/atom

-8.10394

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8786

eV/atom

Volume/atom

13.11

Å³

c/a Ratio

0.5514

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

222.108

GPa

G_VRH

104.945

GPa

Young's Modulus E

271.996

GPa

Poisson Ratio ν

0.296

Pugh Ratio K/G

2.116

Vickers Hardness Est.

9.657

GPa

Ductility

Brittle

Anisotropy

0.073

Lame λ

152.145

GPa

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

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

2.4576

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3927

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.068

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Interstitial Alloy

Matrix Element

Ru · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0730

Homogeneous Poisson ν

0.2960

Debye Temperature

515.9

Sound Velocity

3,578.3

m/s

Homogeneity

0.2960

Related Tasks

Related computation task IDs (5)

aaadmncj aaadsmtb aaaeltzz aaaeursq aaafbygw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3186

Reference Citation

The crystal structure and related material properties of TbB2Ru3 were obtained from the Materials Project database (MP-ID: mp-3186, 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_TbB2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48113243
_cell_length_b   5.48113278
_cell_length_c   3.02242509
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbB2Ru3
_chemical_formula_sum   'Tb1 B2 Ru3'
_cell_volume   78.63697611
_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
  Tb  Tb0  1  0.00000000  0.00000000  -0.00000000  1.0
  B  B1  1  0.33333300  0.66666700  -0.00000000  1.0
  B  B2  1  0.66666700  0.33333300  -0.00000000  1.0
  Ru  Ru3  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru4  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru5  1  0.00000000  0.50000000  0.50000000  1.0

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