Ac3P2S

High-Entropy Materials HEA

MP-ID: mp-3252122 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ac3P2S

MP-ID

mp-3252122

Elements

Sites

Density

7.0665

g/cm³

Volume

182.12

Å³

Cell a

7.6425

Cell b

7.6426

Cell c

7.6414

α Angle

146.42

β Angle

131.87

γ Angle

59.96

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
24.71	3.6025	78.2	(1,-1,0)
24.72	3.6019	77.9	(2,1,-1)
24.72	3.6019	78.2	(0,0,1)
24.72	3.6014	77.9	(1,2,-2)
28.60	3.1215	100.0	(1,2,-1)
28.60	3.1207	99.9	(2,1,-2)
28.65	3.1160	99.8	(1,-1,1)
40.89	2.2072	38.5	(1,-1,-1)
40.90	2.2067	38.1	(3,3,-3)
40.92	2.2053	38.3	(0,3,-2)
40.92	2.2053	38.3	(2,1,0)
40.92	2.2052	38.3	(3,0,-1)
40.93	2.2047	38.3	(1,2,-3)
48.36	1.8821	13.9	(0,3,-1)
48.36	1.8820	13.9	(1,2,0)
48.37	1.8819	13.7	(3,3,-2)
48.37	1.8819	13.9	(3,0,-2)
48.37	1.8818	13.7	(2,4,-3)
48.37	1.8816	13.7	(4,2,-3)
48.37	1.8816	13.9	(2,1,-3)
48.38	1.8814	13.7	(3,3,-4)
48.43	1.8797	13.9	(2,-2,1)
48.43	1.8796	13.8	(3,0,0)
48.43	1.8795	13.9	(1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.97197

eV/atom

Energy/atom

-40.63041

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.6304

eV/atom

Volume/atom

30.35

Å³

c/a Ratio

0.9999

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

2.1966

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.896%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6237

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.185

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdavq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252122

Reference Citation

The crystal structure and related material properties of Ac3P2S were obtained from the Materials Project database (MP-ID: mp-3252122, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ac3P2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64248568
_cell_length_b   7.64260326
_cell_length_c   7.64135262
_cell_angle_alpha   146.42497655
_cell_angle_beta   131.87333325
_cell_angle_gamma   59.95690507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3P2S
_chemical_formula_sum   'Ac3 P2 S1'
_cell_volume   182.11804064
_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  0.17032900  0.67031700  0.49998827  1.0
  Ac  Ac2  1  0.82967100  0.32968300  0.50001173  1.0
  P  P3  1  0.66610033  0.66608653  0.99998324  1.0
  P  P4  1  0.33389967  0.33391347  0.00001676  1.0
  S  S5  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link