Tb4ReMoRu6

High-Entropy Materials HEA

MP-ID: mp-3295669 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb4ReMoRu6

MP-ID

mp-3295669

Elements

Sites

Density

11.6698

g/cm³

Volume

216.89

Å³

Cell a

5.1088

Cell b

5.1088

Cell c

9.1168

α Angle

90.00

β Angle

90.00

γ Angle

114.28

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
9.70	9.1168	6.8	(0,0,1)
19.06	4.6568	2.7	(1,0,0)
20.70	4.2914	1.7	(1,-1,0)
21.43	4.1471	1.5	(1,0,1)
22.90	3.8827	2.5	(1,-1,1)
27.38	3.2575	7.4	(1,0,2)
28.57	3.1246	1.4	(1,-1,2)
32.30	2.7719	26.7	(1,1,0)
35.27	2.5450	100.0	(1,0,3)
35.30	2.5423	26.5	(2,-1,0)
36.22	2.4801	31.9	(1,-1,3)
36.70	2.4489	1.6	(2,-1,1)
37.99	2.3684	39.8	(1,1,2)
38.67	2.3284	11.0	(2,0,0)
39.54	2.2792	21.7	(0,0,4)
39.96	2.2560	87.2	(2,0,1)
40.63	2.2204	93.8	(2,-1,2)
42.11	2.1457	8.0	(2,-2,0)
43.32	2.0886	26.1	(2,-2,1)
43.65	2.0736	3.6	(0,2,2)
43.65	2.0736	3.6	(2,0,2)
44.24	2.0472	13.3	(1,0,4)
45.04	2.0129	3.5	(1,-1,4)
46.79	1.9414	8.9	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.34535

eV/atom

Energy/atom

-30.00665

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.0067

eV/atom

Volume/atom

18.07

Å³

c/a Ratio

1.7846

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0063

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

3.9592

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.751%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5049

smaller = more stable mixing

VEC

8.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.623

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295669

Reference Citation

The crystal structure and related material properties of Tb4ReMoRu6 were obtained from the Materials Project database (MP-ID: mp-3295669, 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_Tb4ReMoRu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10875089
_cell_length_b   5.10875101
_cell_length_c   9.11680818
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   114.28084329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4ReMoRu6
_chemical_formula_sum   'Tb4 Re1 Mo1 Ru6'
_cell_volume   216.89442987
_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  0.33088709  0.66911291  0.43519362  1.0
  Tb  Tb1  1  0.66752114  0.33247886  0.56787269  1.0
  Tb  Tb2  1  0.66752114  0.33247886  0.93212731  1.0
  Tb  Tb3  1  0.33088709  0.66911291  0.06480638  1.0
  Re  Re4  1  0.15999709  0.84000291  0.75000000  1.0
  Mo  Mo5  1  0.84293699  0.15706301  0.25000000  1.0
  Ru  Ru6  1  0.00077052  0.99922948  0.50170568  1.0
  Ru  Ru7  1  0.00077052  0.99922948  0.99829432  1.0
  Ru  Ru8  1  0.83458528  0.65007236  0.25000000  1.0
  Ru  Ru9  1  0.34992764  0.16541472  0.25000000  1.0
  Ru  Ru10  1  0.16259235  0.34839484  0.75000000  1.0
  Ru  Ru11  1  0.65160516  0.83740765  0.75000000  1.0

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