Pa3P2Se

High-Entropy Materials HEA

MP-ID: mp-3252513 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Pa3P2Se

MP-ID

mp-3252513

Elements

Sites

Density

10.2219

g/cm³

Volume

135.49

Å³

Cell a

7.0104

Cell b

7.0104

Cell c

7.0104

α Angle

147.49

β Angle

132.46

γ Angle

58.78

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
23.81	3.7369	1.6	(0,1,0)
26.99	3.3038	62.3	(2,1,-1)
27.67	3.2237	60.4	(1,-1,0)
29.24	3.0541	2.0	(2,2,-2)
31.38	2.8510	1.5	(0,2,-1)
31.38	2.8510	1.5	(2,0,-1)
31.66	2.8260	100.0	(1,2,-1)
31.67	2.8256	51.0	(1,-1,1)
40.21	2.2426	2.2	(3,2,-2)
44.50	2.0361	18.6	(3,3,-3)
45.39	1.9981	56.1	(2,1,0)
45.39	1.9981	18.7	(1,2,-3)
46.26	1.9625	18.1	(1,-1,-1)
53.21	1.7215	14.3	(3,3,-2)
53.21	1.7215	4.8	(3,3,-4)
53.61	1.7096	5.1	(3,0,0)
53.61	1.7096	5.1	(0,3,-3)
53.99	1.6983	10.3	(2,-2,1)
54.37	1.6873	9.8	(0,3,-1)
54.37	1.6873	4.9	(3,0,-2)
54.37	1.6873	4.9	(2,1,-3)
55.64	1.6519	9.7	(4,2,-2)
55.64	1.6519	9.7	(2,4,-4)
57.15	1.6119	9.7	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.42409

eV/atom

Energy/atom

-45.23805

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.2381

eV/atom

Volume/atom

22.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Pa · 0.500

Element Family

Actinide

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

23.456%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4224

smaller = more stable mixing

VEC

4.667

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

Related Tasks

Related computation task IDs (1)

aaahdbkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252513

Reference Citation

The crystal structure and related material properties of Pa3P2Se were obtained from the Materials Project database (MP-ID: mp-3252513, 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_Pa3P2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01036831
_cell_length_b   7.01036842
_cell_length_c   7.01036749
_cell_angle_alpha   147.48591340
_cell_angle_beta   132.46168253
_cell_angle_gamma   58.77793832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3P2Se
_chemical_formula_sum   'Pa3 P2 Se1'
_cell_volume   135.48525755
_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
  Pa  Pa0  1  0.50000000  0.00000000  0.50000000  1.0
  Pa  Pa1  1  0.17659533  0.67659533  0.50000000  1.0
  Pa  Pa2  1  0.82340467  0.32340467  0.50000000  1.0
  P  P3  1  0.66332032  0.66332032  0.00000000  1.0
  P  P4  1  0.33667968  0.33667968  1.00000000  1.0
  Se  Se5  1  0.00000000  0.00000000  0.00000000  1.0

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