Lu7Th(Nb3Si4)4

High-Entropy Materials HEA

MP-ID: mp-3293457 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Lu7Th(Nb3Si4)4

MP-ID

mp-3293457

Elements

Sites

Density

7.8558

g/cm³

Volume

638.58

Å³

Cell a

7.0156

Cell b

7.0160

Cell c

12.9738

α Angle

89.86

β Angle

89.96

γ Angle

90.09

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
6.81	12.9738	1.3	(0,0,1)
14.34	6.1778	2.5	(0,1,1)
14.36	6.1694	2.0	(1,0,-1)
14.37	6.1649	1.3	(0,1,-1)
17.87	4.9647	15.3	(1,-1,0)
17.89	4.9571	14.1	(1,1,0)
18.61	4.7689	1.7	(0,1,2)
18.62	4.7644	3.1	(1,0,2)
18.64	4.7613	2.9	(1,0,-2)
19.13	4.6388	24.9	(1,-1,-1)
19.15	4.6347	22.5	(1,-1,1)
19.15	4.6341	18.2	(1,1,1)
19.18	4.6272	22.8	(1,1,-1)
22.54	3.9450	3.5	(1,-1,-2)
22.55	3.9430	2.3	(1,1,2)
22.57	3.9400	4.2	(1,-1,2)
22.60	3.9345	1.7	(1,1,-2)
24.15	3.6855	12.6	(0,1,3)
24.17	3.6824	13.3	(1,0,3)
24.18	3.6803	6.4	(1,0,-3)
24.20	3.6773	11.9	(0,1,-3)
25.39	3.5080	9.1	(0,2,0)
25.39	3.5078	13.9	(2,0,0)
26.30	3.3885	25.8	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.85689

eV/atom

Energy/atom

-22.44643

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4464

eV/atom

Volume/atom

17.74

Å³

c/a Ratio

1.8493

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.1446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5161

J/mol·K

Ω Parameter

0.6743

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.475%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2449

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293457

Reference Citation

The crystal structure and related material properties of Lu7Th(Nb3Si4)4 were obtained from the Materials Project database (MP-ID: mp-3293457, 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_Lu7Th(Nb3Si4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01558547
_cell_length_b   7.01595944
_cell_length_c   12.97380860
_cell_angle_alpha   89.85707521
_cell_angle_beta   89.96280785
_cell_angle_gamma   90.08670775
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu7Th(Nb3Si4)4
_chemical_formula_sum   'Lu7 Th1 Nb12 Si16'
_cell_volume   638.58179791
_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  0.00011546  0.65799441  0.71796992  1.0
  Lu  Lu1  1  0.15913764  0.50103404  0.46923875  1.0
  Lu  Lu2  1  0.49867895  0.84025784  0.02988913  1.0
  Lu  Lu3  1  0.84127902  0.49871992  0.96665652  1.0
  Lu  Lu4  1  0.49964604  0.15885125  0.53351555  1.0
  Lu  Lu5  1  0.34118921  0.99975364  0.78180456  1.0
  Lu  Lu6  1  0.65716981  0.99931720  0.28383642  1.0
  Th  Th7  1  0.99528550  0.33935091  0.21764770  1.0
  Nb  Nb8  1  0.17184619  0.17029261  0.99853727  1.0
  Nb  Nb9  1  0.82791856  0.82865480  0.50179537  1.0
  Nb  Nb10  1  0.32741540  0.67141935  0.24993410  1.0
  Nb  Nb11  1  0.67214470  0.32773251  0.74968632  1.0
  Nb  Nb12  1  0.15407383  0.99685336  0.37843144  1.0
  Nb  Nb13  1  0.84820924  0.00545823  0.87512715  1.0
  Nb  Nb14  1  0.50696861  0.65151817  0.62698148  1.0
  Nb  Nb15  1  0.34942196  0.49288229  0.87204024  1.0
  Nb  Nb16  1  0.49412730  0.34774482  0.12545103  1.0
  Nb  Nb17  1  0.65280366  0.51053640  0.37540128  1.0
  Nb  Nb18  1  0.99317505  0.15122880  0.62459314  1.0
  Nb  Nb19  1  0.00764222  0.84695494  0.12233649  1.0
  Si  Si20  1  0.30117642  0.04179274  0.18642345  1.0
  Si  Si21  1  0.70330343  0.95313237  0.68714764  1.0
  Si  Si22  1  0.45256001  0.79617106  0.43833395  1.0
  Si  Si23  1  0.20814679  0.54897307  0.05880118  1.0
  Si  Si24  1  0.54392224  0.20269242  0.93523732  1.0
  Si  Si25  1  0.79642156  0.45426809  0.56418637  1.0
  Si  Si26  1  0.04647015  0.29568506  0.81277726  1.0
  Si  Si27  1  0.95389368  0.71359610  0.31580881  1.0
  Si  Si28  1  0.37175240  0.29490650  0.32116844  1.0
  Si  Si29  1  0.63637318  0.70495717  0.81875089  1.0
  Si  Si30  1  0.20540517  0.86410888  0.56983641  1.0
  Si  Si31  1  0.13578232  0.79460419  0.92930893  1.0
  Si  Si32  1  0.78934012  0.12917117  0.06399143  1.0
  Si  Si33  1  0.86253177  0.20394736  0.43508724  1.0
  Si  Si34  1  0.29451507  0.36347077  0.68090014  1.0
  Si  Si35  1  0.70015135  0.64196756  0.18136867  1.0

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