Ac3P2Se

High-Entropy Materials HEA

MP-ID: mp-3252294 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ac3P2Se

MP-ID

mp-3252294

Elements

Sites

Density

7.2536

g/cm³

Volume

188.16

Å³

Cell a

7.7369

Cell b

7.7369

Cell c

7.7369

α Angle

146.56

β Angle

131.93

γ Angle

59.82

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
21.03	4.2251	2.6	(0,1,0)
24.41	3.6465	98.3	(1,2,-2)
24.48	3.6361	100.0	(0,0,1)
26.58	3.3531	2.9	(2,2,-2)
27.91	3.1965	4.6	(1,1,0)
28.29	3.1546	84.7	(1,2,-1)
28.29	3.1546	84.7	(2,1,-2)
28.32	3.1512	85.8	(1,-1,1)
35.54	2.5260	1.5	(1,0,1)
36.40	2.4682	3.1	(2,3,-3)
39.23	2.2963	2.1	(1,3,-3)
40.35	2.2354	31.4	(3,3,-3)
40.46	2.2294	65.4	(2,1,0)
40.46	2.2294	65.4	(0,3,-2)
40.53	2.2259	33.1	(1,-1,-1)
47.76	1.9043	32.7	(3,3,-2)
47.84	1.9014	17.5	(0,3,-3)
47.88	1.8999	17.9	(1,-1,2)
47.88	1.8999	34.9	(1,2,0)
49.13	1.8545	1.1	(1,3,-1)
50.03	1.8233	34.0	(2,4,-4)
50.18	1.8181	36.0	(0,0,2)
51.96	1.7600	2.2	(3,4,-3)
55.60	1.6530	1.9	(2,3,-1)

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Energy Properties

Formation Energy/atom

-1.93770

eV/atom

Energy/atom

-41.64239

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.6424

eV/atom

Volume/atom

31.36

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

Ac · 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

27.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6168

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

Related Tasks

Related computation task IDs (1)

aaahdbcg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252294

Reference Citation

The crystal structure and related material properties of Ac3P2Se were obtained from the Materials Project database (MP-ID: mp-3252294, 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_Ac3P2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73684699
_cell_length_b   7.73684719
_cell_length_c   7.73684718
_cell_angle_alpha   146.55959663
_cell_angle_beta   131.92919716
_cell_angle_gamma   59.82311296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3P2Se
_chemical_formula_sum   'Ac3 P2 Se1'
_cell_volume   188.15756998
_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
  Ac  Ac0  1  0.50000000  0.00000000  0.50000000  1.0
  Ac  Ac1  1  0.17563703  0.67563703  0.50000000  1.0
  Ac  Ac2  1  0.82436297  0.32436297  0.50000000  1.0
  P  P3  1  0.66483538  0.66483538  0.00000000  1.0
  P  P4  1  0.33516462  0.33516462  1.00000000  1.0
  Se  Se5  1  0.00000000  0.00000000  0.00000000  1.0

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