Lu2PSe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201527 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Lu2PSe

MP-ID

mp-3201527

Elements

Sites

Density

8.8597

g/cm³

Volume

86.19

Å³

Cell a

6.8804

Cell b

6.8804

Cell c

6.8804

α Angle

33.04

β Angle

33.04

γ Angle

33.04

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
26.70	3.3390	1.7	(0,1,0)
26.70	3.3390	3.4	(1,0,0)
27.45	3.2494	17.7	(2,2,2)
27.87	3.2011	57.6	(1,1,0)
32.17	2.7825	50.0	(1,1,2)
32.17	2.7825	100.0	(2,1,1)
35.08	2.5579	7.0	(2,1,2)
35.08	2.5579	3.5	(2,2,1)
41.69	2.1663	4.8	(3,3,3)
41.99	2.1518	1.1	(3,2,2)
45.86	1.9786	34.0	(3,2,3)
45.86	1.9786	17.0	(3,3,2)
46.41	1.9567	55.7	(1,0,-1)
54.28	1.6900	2.2	(3,3,4)
54.28	1.6900	4.4	(4,3,3)
54.76	1.6762	8.3	(3,1,2)
54.76	1.6762	5.6	(2,3,1)
54.76	1.6762	2.8	(3,2,1)
55.00	1.6695	3.1	(0,2,0)
55.00	1.6695	6.2	(2,0,0)
56.65	1.6247	7.7	(4,4,4)
57.59	1.6006	19.0	(2,0,2)
57.59	1.6006	9.5	(2,2,0)
58.79	1.5706	1.5	(4,3,4)

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Energy Properties

Formation Energy/atom

-1.94176

eV/atom

Energy/atom

-26.81011

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8101

eV/atom

Volume/atom

21.55

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

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.774%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5645

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahadzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201527

Reference Citation

The crystal structure and related material properties of Lu2PSe were obtained from the Materials Project database (MP-ID: mp-3201527, 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_Lu2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88038109
_cell_length_b   6.88038121
_cell_length_c   6.88038190
_cell_angle_alpha   33.04413337
_cell_angle_beta   33.04413021
_cell_angle_gamma   33.04413736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2PSe
_chemical_formula_sum   'Lu2 P1 Se1'
_cell_volume   86.19130276
_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  0.24211327  0.24211327  0.24211327  1.0
  Lu  Lu1  1  0.75788673  0.75788673  0.75788673  1.0
  P  P2  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se3  1  0.00000000  0.00000000  0.00000000  1.0

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