Lu3P2Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202535 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Lu3P2Se

MP-ID

mp-3202535

Elements

Sites

Density

8.6444

g/cm³

Volume

127.90

Å³

Cell a

6.8053

Cell b

6.8053

Cell c

6.8053

α Angle

146.59

β Angle

131.96

γ Angle

59.78

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
23.96	3.7140	2.4	(0,1,0)
27.82	3.2072	46.2	(2,1,-1)
27.92	3.1961	47.8	(0,0,1)
30.30	2.9500	2.6	(2,2,-2)
31.84	2.8102	4.1	(1,1,0)
32.27	2.7740	100.0	(1,2,-1)
32.32	2.7700	51.0	(1,-1,1)
40.63	2.2205	1.2	(1,0,1)
41.59	2.1712	1.3	(3,2,-2)
41.59	2.1712	1.3	(2,3,-3)
44.89	2.0194	1.8	(3,1,-1)
46.16	1.9667	17.1	(3,3,-3)
46.32	1.9601	18.2	(2,1,0)
46.32	1.9601	54.7	(3,0,-1)
46.41	1.9564	18.6	(1,-1,-1)
54.81	1.6750	13.2	(3,3,-2)
54.93	1.6716	7.4	(3,0,0)
54.98	1.6702	14.8	(1,2,0)
54.98	1.6700	7.7	(1,-1,2)
57.47	1.6036	17.8	(4,2,-2)
57.69	1.5980	19.5	(0,0,2)
59.73	1.5482	1.8	(3,4,-3)
64.07	1.4534	1.4	(2,3,-1)
66.55	1.4051	1.1	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.92197

eV/atom

Energy/atom

-26.34786

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.3479

eV/atom

Volume/atom

21.32

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

0.333

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

22.124%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5337

smaller = more stable mixing

VEC

3.333

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

0.491

Family

Interstitial Alloy

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (1)

aaahafml

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202535

Reference Citation

The crystal structure and related material properties of Lu3P2Se were obtained from the Materials Project database (MP-ID: mp-3202535, 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_Lu3P2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80526287
_cell_length_b   6.80526249
_cell_length_c   6.80526249
_cell_angle_alpha   146.58520956
_cell_angle_beta   131.96163241
_cell_angle_gamma   59.77887498
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3P2Se
_chemical_formula_sum   'Lu3 P2 Se1'
_cell_volume   127.89739821
_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  0.50000000  0.00000000  0.50000000  1.0
  Lu  Lu1  1  0.17805162  0.67805162  0.50000000  1.0
  Lu  Lu2  1  0.82194838  0.32194838  0.50000000  1.0
  P  P3  1  0.66391276  0.66391276  1.00000000  1.0
  P  P4  1  0.33608724  0.33608724  0.00000000  1.0
  Se  Se5  1  0.00000000  0.00000000  0.00000000  1.0

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