Y(LuSe2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201149 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Y(LuSe2)2

MP-ID

mp-3201149

Elements

Sites

Density

6.9460

g/cm³

Volume

180.42

Å³

Cell a

3.9942

Cell b

6.8521

Cell c

6.9432

α Angle

71.70

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
13.43	6.5920	46.5	(0,0,1)
13.61	6.5055	5.2	(0,1,0)
15.85	5.5905	4.0	(0,1,1)
22.00	4.0394	1.8	(0,1,-1)
22.26	3.9942	1.8	(1,0,0)
26.09	3.4161	2.1	(1,0,1)
26.18	3.4039	16.2	(1,1,0)
26.19	3.4023	1.7	(0,1,2)
26.48	3.3665	9.7	(0,2,1)
27.05	3.2960	1.8	(0,0,2)
27.42	3.2528	1.7	(0,2,0)
27.44	3.2500	3.3	(1,1,1)
31.50	2.8402	100.0	(1,1,-1)
32.02	2.7953	47.9	(0,2,2)
34.36	2.6098	3.2	(0,2,-1)
34.63	2.5900	7.9	(1,1,2)
34.85	2.5741	1.5	(1,2,1)
35.31	2.5422	1.1	(1,0,2)
35.59	2.5222	1.0	(1,2,0)
41.08	2.1973	2.0	(0,0,3)
41.13	2.1945	7.5	(1,1,-2)
41.76	2.1629	3.0	(0,2,3)
44.88	2.0197	18.5	(0,2,-2)
45.30	2.0021	36.3	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.12344

eV/atom

Energy/atom

-24.08339

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0834

eV/atom

Volume/atom

25.77

Å³

c/a Ratio

1.7383

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.605%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6419

smaller = more stable mixing

VEC

3.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (1)

aaahadld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201149

Reference Citation

The crystal structure and related material properties of Y(LuSe2)2 were obtained from the Materials Project database (MP-ID: mp-3201149, 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_Y(LuSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99422340
_cell_length_b   6.85213215
_cell_length_c   6.94322899
_cell_angle_alpha   71.69824839
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(LuSe2)2
_chemical_formula_sum   'Y1 Lu2 Se4'
_cell_volume   180.41642024
_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
  Y  Y0  1  0.00000000  0.50000000  0.50000000  1.0
  Lu  Lu1  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu2  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se3  1  0.50000000  0.75842988  0.24648025  1.0
  Se  Se4  1  0.00000000  0.25472133  0.23967950  1.0
  Se  Se5  1  0.50000000  0.24157012  0.75351975  1.0
  Se  Se6  1  0.00000000  0.74527867  0.76032050  1.0

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