Lu8Si16(Mo3W)3

High-Entropy Materials HEA

MP-ID: mp-3292352 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Lu8Si16(Mo3W)3

MP-ID

mp-3292352

Elements

Sites

Density

9.3016

g/cm³

Volume

582.71

Å³

Cell a

6.6475

Cell b

6.8710

Cell c

12.7578

α Angle

90.00

β Angle

90.00

γ Angle

89.97

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
6.93	12.7578	5.0	(0,0,1)
12.88	6.8710	1.4	(0,1,0)
13.32	6.6475	1.3	(1,0,0)
13.88	6.3789	4.1	(0,0,2)
14.64	6.0494	12.4	(0,1,1)
15.03	5.8953	2.0	(1,0,1)
18.57	4.7788	1.2	(1,1,0)
18.58	4.7763	1.2	(1,-1,0)
18.98	4.6749	1.2	(0,1,2)
19.28	4.6026	1.1	(1,0,2)
19.84	4.4752	11.4	(1,1,1)
19.85	4.4731	11.6	(1,-1,1)
23.26	3.8246	20.3	(1,1,2)
23.27	3.8233	19.9	(1,-1,2)
24.62	3.6160	38.1	(0,1,3)
25.94	3.4355	3.6	(0,2,0)
26.82	3.3238	12.2	(2,0,0)
27.74	3.2164	1.7	(2,0,1)
27.97	3.1895	22.7	(0,0,4)
28.09	3.1769	22.5	(1,1,3)
28.09	3.1761	22.5	(1,-1,3)
29.26	3.0527	7.0	(1,2,0)
29.27	3.0513	4.9	(1,-2,0)
29.53	3.0247	32.3	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.69904

eV/atom

Energy/atom

-23.85933

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8593

eV/atom

Volume/atom

16.19

Å³

c/a Ratio

1.9192

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

1.2899

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3484

smaller = more stable mixing

VEC

4.222

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)

aaahfiiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292352

Reference Citation

The crystal structure and related material properties of Lu8Si16(Mo3W)3 were obtained from the Materials Project database (MP-ID: mp-3292352, 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_Lu8Si16(Mo3W)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64753651
_cell_length_b   6.87096450
_cell_length_c   12.75779730
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.96959224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu8Si16(Mo3W)3
_chemical_formula_sum   'Lu8 Si16 Mo9 W3'
_cell_volume   582.71214815
_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
  Lu  Lu0  1  0.49741434  0.33116408  0.09369922  1.0
  Lu  Lu1  1  0.99796453  0.16817826  0.40612944  1.0
  Lu  Lu2  1  0.50219442  0.66860930  0.59397766  1.0
  Lu  Lu3  1  0.00238571  0.83136518  0.90588368  1.0
  Lu  Lu4  1  0.50219442  0.66860930  0.90602234  1.0
  Lu  Lu5  1  0.00238571  0.83136518  0.59411632  1.0
  Lu  Lu6  1  0.49741434  0.33116408  0.40630078  1.0
  Lu  Lu7  1  0.99796453  0.16817826  0.09387056  1.0
  Si  Si8  1  0.66080681  0.03935185  0.54649160  1.0
  Si  Si9  1  0.16058595  0.46065208  0.95351487  1.0
  Si  Si10  1  0.33932327  0.96068554  0.04625544  1.0
  Si  Si11  1  0.83967283  0.53962283  0.45340796  1.0
  Si  Si12  1  0.33932327  0.96068554  0.45374456  1.0
  Si  Si13  1  0.83967283  0.53962283  0.04659204  1.0
  Si  Si14  1  0.66080681  0.03935185  0.95350840  1.0
  Si  Si15  1  0.16058595  0.46065208  0.54648513  1.0
  Si  Si16  1  0.53448987  0.36982619  0.75000000  1.0
  Si  Si17  1  0.03428474  0.13019717  0.75000000  1.0
  Si  Si18  1  0.46589783  0.63052824  0.25000000  1.0
  Si  Si19  1  0.96524831  0.86873915  0.25000000  1.0
  Si  Si20  1  0.80049004  0.63249052  0.75000000  1.0
  Si  Si21  1  0.30058778  0.86752745  0.75000000  1.0
  Si  Si22  1  0.19920000  0.36835375  0.25000000  1.0
  Si  Si23  1  0.69937492  0.13200168  0.25000000  1.0
  Mo  Mo24  1  0.83011733  0.33282791  0.62425173  1.0
  Mo  Mo25  1  0.33009898  0.16722741  0.87560157  1.0
  Mo  Mo26  1  0.17039152  0.66776688  0.12409637  1.0
  Mo  Mo27  1  0.66955737  0.83299803  0.37585386  1.0
  Mo  Mo28  1  0.17039152  0.66776688  0.37590363  1.0
  Mo  Mo29  1  0.66955737  0.83299803  0.12414614  1.0
  Mo  Mo30  1  0.83011733  0.33282791  0.87574827  1.0
  Mo  Mo31  1  0.33009898  0.16722741  0.62439843  1.0
  Mo  Mo32  1  0.83421517  0.49518896  0.25000000  1.0
  W  W33  1  0.66548640  0.99581452  0.75000000  1.0
  W  W34  1  0.16549861  0.50420946  0.75000000  1.0
  W  W35  1  0.33420119  0.00422421  0.25000000  1.0

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