Tb8Si16(MoW3)3

High-Entropy Materials HEA

MP-ID: mp-3292813 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb8Si16(MoW3)3

MP-ID

mp-3292813

Elements

Sites

Density

10.0683

g/cm³

Volume

604.15

Å³

Cell a

6.7545

Cell b

6.9354

Cell c

12.8967

α Angle

89.97

β Angle

90.01

γ Angle

90.05

Space Group

Point Group

Crystal System

Triclinic

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
6.85	12.8967	8.1	(0,0,1)
12.76	6.9354	2.3	(0,1,0)
13.11	6.7545	2.2	(1,0,0)
13.73	6.4483	27.3	(0,0,2)
14.50	6.1094	8.9	(0,1,1)
14.50	6.1070	5.8	(0,1,-1)
14.80	5.9840	3.5	(1,0,-1)
14.81	5.9831	9.0	(1,0,1)
18.33	4.8409	4.9	(1,-1,0)
18.34	4.8369	1.3	(1,1,0)
18.79	4.7236	2.8	(0,1,2)
18.80	4.7214	2.8	(0,1,-2)
19.03	4.6646	2.8	(1,0,-2)
19.03	4.6637	2.8	(1,0,2)
19.58	4.5328	13.7	(1,-1,-1)
19.59	4.5314	4.0	(1,-1,1)
19.60	4.5291	5.5	(1,1,1)
19.60	4.5285	3.8	(1,1,-1)
22.97	3.8723	21.1	(1,-1,-2)
22.98	3.8705	21.5	(1,-1,2)
22.98	3.8697	17.4	(1,1,2)
22.99	3.8690	29.2	(1,1,-2)
24.36	3.6547	9.5	(0,1,3)
24.37	3.6531	5.8	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.58258

eV/atom

Energy/atom

-26.43585

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.4359

eV/atom

Volume/atom

16.78

Å³

c/a Ratio

1.9093

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2483

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3784

J/mol·K

Ω Parameter

1.3292

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4462

smaller = more stable mixing

VEC

5.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9005

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292813

Reference Citation

The crystal structure and related material properties of Tb8Si16(MoW3)3 were obtained from the Materials Project database (MP-ID: mp-3292813, 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_Tb8Si16(MoW3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75454136
_cell_length_b   6.93542585
_cell_length_c   12.89668836
_cell_angle_alpha   89.97274817
_cell_angle_beta   90.01121284
_cell_angle_gamma   90.04768724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb8Si16(MoW3)3
_chemical_formula_sum   'Tb8 Si16 Mo3 W9'
_cell_volume   604.15308278
_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  0.49859198  0.33314325  0.09405065  1.0
  Tb  Tb1  1  0.99769621  0.16677991  0.40593788  1.0
  Tb  Tb2  1  0.50181908  0.66701161  0.59396612  1.0
  Tb  Tb3  1  0.00191249  0.83302544  0.90585844  1.0
  Tb  Tb4  1  0.50160705  0.66678920  0.90592180  1.0
  Tb  Tb5  1  0.00157593  0.83297447  0.59391127  1.0
  Tb  Tb6  1  0.49776610  0.33311939  0.40604618  1.0
  Tb  Tb7  1  0.99845228  0.16721231  0.09406886  1.0
  Si  Si8  1  0.65834274  0.04270320  0.54707270  1.0
  Si  Si9  1  0.15829481  0.45743948  0.95297966  1.0
  Si  Si10  1  0.34175931  0.95771477  0.04714208  1.0
  Si  Si11  1  0.84099908  0.54268807  0.45352876  1.0
  Si  Si12  1  0.34048207  0.95693429  0.45281256  1.0
  Si  Si13  1  0.84192986  0.54336998  0.04761502  1.0
  Si  Si14  1  0.65852396  0.04312496  0.95232611  1.0
  Si  Si15  1  0.15945372  0.45650714  0.54688563  1.0
  Si  Si16  1  0.53577065  0.36653006  0.74914169  1.0
  Si  Si17  1  0.03579627  0.13351864  0.75082517  1.0
  Si  Si18  1  0.46464774  0.63315599  0.24934975  1.0
  Si  Si19  1  0.96370003  0.86721577  0.25013491  1.0
  Si  Si20  1  0.80206340  0.62790023  0.75041928  1.0
  Si  Si21  1  0.30204598  0.87190018  0.74952598  1.0
  Si  Si22  1  0.19845415  0.37152835  0.25022664  1.0
  Si  Si23  1  0.69777810  0.12797909  0.24989160  1.0
  Mo  Mo24  1  0.66888450  0.83425688  0.12472747  1.0
  Mo  Mo25  1  0.83062066  0.33508912  0.87576495  1.0
  Mo  Mo26  1  0.33091500  0.16491816  0.62432015  1.0
  W  W27  1  0.83298670  0.33389338  0.62610950  1.0
  W  W28  1  0.33252912  0.16658757  0.87393108  1.0
  W  W29  1  0.16847858  0.66578985  0.12537446  1.0
  W  W30  1  0.66732690  0.83388702  0.37433581  1.0
  W  W31  1  0.16836146  0.66477836  0.37504869  1.0
  W  W32  1  0.66415421  0.00102119  0.74989915  1.0
  W  W33  1  0.16415545  0.49900675  0.74970138  1.0
  W  W34  1  0.33546041  0.99880855  0.25033673  1.0
  W  W35  1  0.83666404  0.50169838  0.25081390  1.0

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