LuSiTc4P

High-Entropy Materials HEA

MP-ID: mp-3292470 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LuSiTc4P

MP-ID

mp-3292470

Elements

Sites

Density

9.7455

g/cm³

Volume

213.34

Å³

Cell a

7.2947

Cell b

7.2947

Cell c

4.0092

α Angle

90.00

β Angle

90.00

γ Angle

89.71

Space Group

Cmmm

Point Group

mmm

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
24.41	3.6473	21.6	(2,0,0)
25.35	3.5135	22.6	(1,0,1)
27.28	3.2688	1.6	(2,1,0)
28.16	3.1684	14.6	(1,1,1)
28.22	3.1625	15.3	(1,-1,1)
34.70	2.5855	4.7	(2,2,0)
34.87	2.5726	7.0	(2,-2,0)
35.43	2.5334	100.0	(2,1,1)
35.52	2.5274	98.1	(2,-1,1)
38.99	2.3102	49.4	(3,1,0)
39.11	2.3033	46.8	(3,-1,0)
41.56	2.1728	36.5	(2,2,1)
41.72	2.1652	44.1	(2,-2,1)
44.69	2.0278	5.5	(3,2,0)
44.91	2.0185	4.3	(3,-2,0)
45.23	2.0046	53.9	(0,0,2)
45.30	2.0017	28.4	(3,1,1)
45.41	1.9972	24.1	(3,-1,1)
50.63	1.8029	1.1	(3,-2,1)
51.60	1.7713	12.9	(4,1,0)
51.73	1.7671	11.3	(4,-1,0)
52.06	1.7568	6.1	(2,0,2)
53.14	1.7237	2.7	(3,3,0)
53.42	1.7151	1.8	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.69865

eV/atom

Energy/atom

-23.51498

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5150

eV/atom

Volume/atom

15.24

Å³

c/a Ratio

0.5496

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

Tc · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

16.8549

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.177%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2576

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.110

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfinm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292470

Reference Citation

The crystal structure and related material properties of LuSiTc4P were obtained from the Materials Project database (MP-ID: mp-3292470, 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_LuSiTc4P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29467377
_cell_length_b   7.29467377
_cell_length_c   4.00923487
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.71464057
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuSiTc4P
_chemical_formula_sum   'Lu2 Si2 Tc8 P2'
_cell_volume   213.33782414
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.00000000  1.0
  Lu  Lu1  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si2  1  0.71087341  0.71087341  0.50000000  1.0
  Si  Si3  1  0.28912659  0.28912659  0.50000000  1.0
  Tc  Tc4  1  0.15586357  0.59471402  0.50000000  1.0
  Tc  Tc5  1  0.84413643  0.40528598  0.50000000  1.0
  Tc  Tc6  1  0.33848453  0.08300285  0.00000000  1.0
  Tc  Tc7  1  0.66151547  0.91699715  0.00000000  1.0
  Tc  Tc8  1  0.59471402  0.15586357  0.50000000  1.0
  Tc  Tc9  1  0.40528598  0.84413643  0.50000000  1.0
  Tc  Tc10  1  0.08300285  0.33848453  0.00000000  1.0
  Tc  Tc11  1  0.91699715  0.66151547  0.00000000  1.0
  P  P12  1  0.79502578  0.20497422  0.00000000  1.0
  P  P13  1  0.20497422  0.79502578  0.00000000  1.0

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