LaPr2Se3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248053 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

LaPr2Se3

MP-ID

mp-3248053

Elements

Sites

Density

6.5764

g/cm³

Volume

166.04

Å³

Cell a

7.3965

Cell b

7.3965

Cell c

7.3965

α Angle

146.27

β Angle

131.76

γ Angle

60.15

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
25.45	3.4993	10.8	(1,-1,0)
25.55	3.4861	10.6	(2,1,-1)
29.52	3.0259	100.0	(2,1,-2)
29.56	3.0224	49.9	(1,-1,1)
42.11	2.1457	18.9	(1,-1,-1)
42.26	2.1384	74.8	(3,0,-1)
42.36	2.1336	18.6	(3,3,-3)
49.91	1.8273	3.6	(3,0,-2)
50.06	1.8220	1.8	(3,0,0)
50.07	1.8217	2.7	(4,2,-3)
52.29	1.7497	10.0	(2,-2,0)
52.29	1.7497	10.0	(0,0,2)
52.50	1.7430	9.9	(4,2,-2)
52.50	1.7430	9.9	(2,4,-4)
61.27	1.5130	6.2	(4,2,-4)
61.27	1.5130	6.2	(2,4,-2)
61.35	1.5112	6.2	(2,-2,2)
67.43	1.3889	1.5	(4,-1,-1)
69.28	1.3563	8.5	(3,0,-3)
69.48	1.3529	4.2	(5,1,-3)
69.48	1.3529	12.7	(3,3,-1)
69.53	1.3520	4.2	(4,-1,0)
69.53	1.3520	12.7	(3,0,1)
69.64	1.3502	8.4	(5,4,-5)

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Energy Properties

Formation Energy/atom

-2.15891

eV/atom

Energy/atom

-24.07347

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0735

eV/atom

Volume/atom

27.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

24.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7151

smaller = more stable mixing

VEC

3.500

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

Se-rich Multi-Component

Matrix Element

Se · 0.500

Related Tasks

Related computation task IDs (1)

aaahcuvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248053

Reference Citation

The crystal structure and related material properties of LaPr2Se3 were obtained from the Materials Project database (MP-ID: mp-3248053, 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_LaPr2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39653977
_cell_length_b   7.39653899
_cell_length_c   7.39653912
_cell_angle_alpha   146.27203575
_cell_angle_beta   131.76259019
_cell_angle_gamma   60.15014780
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPr2Se3
_chemical_formula_sum   'La1 Pr2 Se3'
_cell_volume   166.04453741
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr1  1  0.66798347  0.66798347  0.00000000  1.0
  Pr  Pr2  1  0.33201653  0.33201653  1.00000000  1.0
  Se  Se3  1  0.50000000  0.00000000  0.50000000  1.0
  Se  Se4  1  0.16697110  0.66697110  0.50000000  1.0
  Se  Se5  1  0.83302890  0.33302890  0.50000000  1.0

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