Tb2Re7Si4W

High-Entropy Materials HEA

MP-ID: mp-3294448 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb2Re7Si4W

MP-ID

mp-3294448

Elements

Sites

Density

14.0534

g/cm³

Volume

226.57

Å³

Cell a

7.0677

Cell b

7.6942

Cell c

4.1664

α Angle

90.00

β Angle

90.00

γ Angle

89.99

Space Group

Point Group

Crystal System

Monoclinic

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
17.03	5.2055	31.7	(1,1,0)
17.04	5.2045	33.3	(1,-1,0)
24.29	3.6637	2.1	(0,1,1)
24.81	3.5892	1.2	(1,0,1)
25.20	3.5339	12.3	(2,0,0)
26.37	3.3792	3.1	(1,2,0)
26.38	3.3787	4.2	(1,-2,0)
27.42	3.2528	59.8	(1,1,1)
27.42	3.2526	57.5	(1,-1,1)
34.16	2.6245	49.4	(1,2,1)
34.17	2.6243	50.6	(1,-2,1)
34.46	2.6028	1.6	(2,2,0)
34.47	2.6023	1.4	(2,-2,0)
35.29	2.5436	54.1	(2,1,1)
35.29	2.5434	56.0	(2,-1,1)
37.30	2.4110	50.4	(1,3,0)
37.30	2.4108	51.9	(1,-3,0)
40.02	2.2528	23.1	(3,1,0)
40.03	2.2526	22.8	(3,-1,0)
40.88	2.2074	100.0	(2,2,1)
40.89	2.2071	97.0	(2,-2,1)
43.36	2.0868	21.1	(1,3,1)
43.36	2.0866	21.1	(1,-3,1)
43.44	2.0832	95.3	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.51912

eV/atom

Energy/atom

-37.36127

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.3613

eV/atom

Volume/atom

16.18

Å³

c/a Ratio

0.5895

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Re · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

7.6820

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.088%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3161

smaller = more stable mixing

VEC

6.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.432

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfllo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294448

Reference Citation

The crystal structure and related material properties of Tb2Re7Si4W were obtained from the Materials Project database (MP-ID: mp-3294448, 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_Tb2Re7Si4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06771820
_cell_length_b   7.69415636
_cell_length_c   4.16638796
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.98906453
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Re7Si4W
_chemical_formula_sum   'Tb2 Re7 Si4 W1'
_cell_volume   226.56871048
_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  0.50075177  0.49821472  0.00000000  1.0
  Tb  Tb1  1  0.99950513  0.99970458  0.50000000  1.0
  Re  Re2  1  0.15515908  0.60676059  0.50000000  1.0
  Re  Re3  1  0.08067805  0.34082942  0.00000000  1.0
  Re  Re4  1  0.92062296  0.65916606  0.00000000  1.0
  Re  Re5  1  0.41933637  0.83859361  0.50000000  1.0
  Re  Re6  1  0.58071129  0.16420108  0.50000000  1.0
  Re  Re7  1  0.34265625  0.10882909  0.00000000  1.0
  Re  Re8  1  0.84655917  0.39181890  0.50000000  1.0
  Si  Si9  1  0.22592789  0.80809278  0.00000000  1.0
  Si  Si10  1  0.77685794  0.19379746  0.00000000  1.0
  Si  Si11  1  0.72700212  0.69041873  0.50000000  1.0
  Si  Si12  1  0.27434979  0.30731128  0.50000000  1.0
  W  W13  1  0.64988418  0.89226069  0.00000000  1.0

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