Y3PSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202505 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y3PSe2

MP-ID

mp-3202505

Elements

Sites

Density

5.3460

g/cm³

Volume

141.52

Å³

Cell a

7.0703

Cell b

7.0703

Cell c

7.0703

α Angle

146.84

β Angle

132.40

γ Angle

59.24

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
17.13	5.1760	1.8	(0,1,-1)
23.20	3.8336	1.7	(0,1,0)
23.20	3.8336	1.7	(1,0,-1)
26.78	3.3284	2.0	(1,2,-2)
26.78	3.3284	2.0	(2,1,-1)
27.07	3.2945	4.6	(0,0,1)
29.06	3.0732	2.1	(2,2,-2)
30.79	2.9037	3.6	(0,2,-1)
30.79	2.9037	3.6	(1,1,-2)
31.11	2.8750	100.0	(1,2,-1)
31.35	2.8533	50.5	(1,-1,1)
39.37	2.2889	1.8	(1,0,1)
39.93	2.2579	5.0	(2,3,-3)
43.27	2.0910	1.4	(1,3,-3)
44.21	2.0488	16.7	(3,3,-3)
44.75	2.0252	53.3	(0,3,-2)
44.75	2.0252	17.8	(3,0,-1)
44.93	2.0174	18.1	(1,-1,-1)
55.19	1.6642	8.5	(2,4,-4)
55.19	1.6642	8.5	(4,2,-2)
55.46	1.6569	1.4	(1,-3,2)
55.81	1.6473	18.7	(0,0,2)
61.65	1.5044	1.4	(1,4,-2)
61.65	1.5044	1.4	(3,2,-4)

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Energy Properties

Formation Energy/atom

-2.03707

eV/atom

Energy/atom

-18.46474

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4647

eV/atom

Volume/atom

23.59

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

Y · 0.500

Element Family

4d-TM

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

0.3519

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.756%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6168

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.689

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

Y · 0.500

Related Tasks

Related computation task IDs (1)

aaahaflh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202505

Reference Citation

The crystal structure and related material properties of Y3PSe2 were obtained from the Materials Project database (MP-ID: mp-3202505, 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_Y3PSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07027274
_cell_length_b   7.07027388
_cell_length_c   7.07027328
_cell_angle_alpha   146.84202249
_cell_angle_beta   132.39828455
_cell_angle_gamma   59.23980483
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3PSe2
_chemical_formula_sum   'Y3 P1 Se2'
_cell_volume   141.51905188
_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  0.84802131  0.34802131  0.50000000  1.0
  Y  Y1  1  0.50000000  0.00000000  0.50000000  1.0
  Y  Y2  1  0.15197869  0.65197869  0.50000000  1.0
  P  P3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.67044981  0.67044981  0.00000000  1.0
  Se  Se5  1  0.32955019  0.32955019  1.00000000  1.0

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