TbB4Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867230 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TbB4Ru

MP-ID

mp-867230

Elements

Sites

Density

8.2337

g/cm³

Volume

244.62

Å³

Cell a

3.5619

Cell b

5.9588

Cell c

11.5254

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
21.45	4.1424	4.7	(0,1,2)
25.00	3.5619	100.0	(1,0,0)
27.63	3.2289	22.7	(0,1,3)
31.00	2.8846	69.0	(0,2,1)
31.04	2.8814	40.7	(0,0,4)
33.17	2.7008	6.0	(1,1,2)
34.58	2.5940	23.9	(0,1,4)
37.60	2.3923	26.3	(1,1,3)
38.23	2.3544	25.9	(0,2,3)
40.23	2.2417	83.4	(1,2,1)
40.26	2.2402	48.2	(1,0,4)
42.03	2.1498	3.7	(0,1,5)
43.14	2.0969	32.1	(1,1,4)
46.22	1.9641	36.7	(1,2,3)
48.48	1.8778	2.5	(0,3,2)
49.52	1.8406	5.5	(1,1,5)
49.88	1.8283	1.2	(0,1,6)
50.03	1.8231	12.6	(0,2,5)
51.30	1.7810	23.2	(2,0,0)
51.82	1.7644	6.0	(0,3,3)
55.30	1.6611	1.9	(1,3,2)
56.25	1.6353	4.5	(0,3,4)
56.58	1.6265	1.1	(1,1,6)
56.72	1.6229	12.8	(1,2,5)

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Energy Properties

Formation Energy/atom

-0.62565

eV/atom

Energy/atom

-7.39729

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0289

eV/atom

Volume/atom

10.19

Å³

c/a Ratio

3.2357

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

3.0468

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.263%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3669

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.379

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (2)

aaaciast aaafzyec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867230

Reference Citation

The crystal structure and related material properties of TbB4Ru were obtained from the Materials Project database (MP-ID: mp-867230, 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_TbB4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56193443
_cell_length_b   5.95876286
_cell_length_c   11.52540146
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbB4Ru
_chemical_formula_sum   'Tb4 B16 Ru4'
_cell_volume   244.62344874
_cell_formula_units_Z   4
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  0.50000000  0.12847785  0.15003096  1.0
  Tb  Tb1  1  0.50000000  0.87152215  0.84996904  1.0
  Tb  Tb2  1  0.50000000  0.62847785  0.34996904  1.0
  Tb  Tb3  1  0.50000000  0.37152215  0.65003096  1.0
  B  B4  1  0.00000000  0.47594620  0.19108649  1.0
  B  B5  1  0.00000000  0.52405380  0.80891351  1.0
  B  B6  1  0.00000000  0.97594620  0.30891351  1.0
  B  B7  1  0.00000000  0.02405380  0.69108649  1.0
  B  B8  1  0.00000000  0.28787382  0.31492457  1.0
  B  B9  1  -0.00000000  0.71212618  0.68507543  1.0
  B  B10  1  0.00000000  0.78787382  0.18507543  1.0
  B  B11  1  -0.00000000  0.21212618  0.81492457  1.0
  B  B12  1  0.00000000  0.36295976  0.46961378  1.0
  B  B13  1  0.00000000  0.63704024  0.53038622  1.0
  B  B14  1  0.00000000  0.86295976  0.03038622  1.0
  B  B15  1  0.00000000  0.13704024  0.96961378  1.0
  B  B16  1  0.00000000  0.38841141  0.04639555  1.0
  B  B17  1  0.00000000  0.61158859  0.95360445  1.0
  B  B18  1  0.00000000  0.88841141  0.45360445  1.0
  B  B19  1  0.00000000  0.11158859  0.54639555  1.0
  Ru  Ru20  1  0.50000000  0.13977760  0.40758093  1.0
  Ru  Ru21  1  0.50000000  0.86022240  0.59241907  1.0
  Ru  Ru22  1  0.50000000  0.63977760  0.09241907  1.0
  Ru  Ru23  1  0.50000000  0.36022240  0.90758093  1.0

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