Lu3SiSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201970 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Lu3SiSe2

MP-ID

mp-3201970

Elements

Sites

Density

8.7024

g/cm³

Volume

135.65

Å³

Cell a

6.9438

Cell b

6.9438

Cell c

6.9438

α Angle

146.47

β Angle

132.26

γ Angle

59.60

Space Group

Immm

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
23.40	3.8011	2.0	(0,1,0)
27.29	3.2681	15.2	(2,1,-1)
27.29	3.2681	15.2	(1,2,-2)
27.34	3.2619	31.7	(0,0,1)
29.65	3.0128	1.6	(2,2,-2)
31.18	2.8686	4.2	(1,1,0)
31.54	2.8364	100.0	(1,2,-1)
31.85	2.8101	49.9	(1,-1,1)
39.90	2.2597	1.0	(1,0,1)
40.73	2.2151	3.2	(3,2,-2)
45.14	2.0085	17.3	(3,3,-3)
45.28	2.0028	18.8	(1,-1,-1)
45.43	1.9963	36.5	(2,1,0)
45.43	1.9963	36.5	(1,2,-3)
53.58	1.7103	2.2	(3,3,-2)
53.58	1.7103	6.5	(4,2,-3)
53.67	1.7077	2.5	(1,2,0)
53.67	1.7077	7.5	(3,0,-2)
54.01	1.6978	2.4	(3,0,0)
54.01	1.6978	2.4	(0,3,-3)
54.04	1.6970	5.1	(1,-1,2)
56.30	1.6341	9.0	(4,2,-2)
56.30	1.6341	9.0	(2,4,-4)
56.42	1.6310	19.7	(0,0,2)

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Energy Properties

Formation Energy/atom

-1.63775

eV/atom

Energy/atom

-26.91051

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9105

eV/atom

Volume/atom

22.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Lu · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5741

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Interstitial Alloy

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201970

Reference Citation

The crystal structure and related material properties of Lu3SiSe2 were obtained from the Materials Project database (MP-ID: mp-3201970, 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_Lu3SiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94377919
_cell_length_b   6.94377834
_cell_length_c   6.94377836
_cell_angle_alpha   146.47185018
_cell_angle_beta   132.25635052
_cell_angle_gamma   59.59802851
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3SiSe2
_chemical_formula_sum   'Lu3 Si1 Se2'
_cell_volume   135.65052211
_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  0.84451871  0.34451871  0.50000000  1.0
  Lu  Lu1  1  0.50000000  0.00000000  0.50000000  1.0
  Lu  Lu2  1  0.15548129  0.65548129  0.50000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.66968402  0.66968402  0.00000000  1.0
  Se  Se5  1  0.33031598  0.33031598  1.00000000  1.0

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