Ac3P2Cl

High-Entropy Materials HEA

MP-ID: mp-3248163 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ac3P2Cl

MP-ID

mp-3248163

Elements

Sites

Density

7.0848

g/cm³

Volume

182.44

Å³

Cell a

7.6813

Cell b

7.6813

Cell c

7.6813

α Angle

146.69

β Angle

132.30

γ Angle

59.42

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
13.27	6.6717	1.8	(1,1,-1)
24.62	3.6162	75.7	(1,2,-2)
24.79	3.5918	79.1	(1,-1,0)
26.72	3.3359	2.5	(2,2,-2)
28.22	3.1626	1.0	(0,2,-1)
28.22	3.1626	1.0	(2,0,-1)
28.53	3.1290	100.0	(1,2,-1)
28.75	3.1056	51.3	(1,-1,1)
36.65	2.4519	2.3	(2,3,-3)
36.77	2.4443	4.3	(3,1,-2)
39.49	2.2822	1.4	(2,3,-2)
39.65	2.2731	1.8	(1,3,-3)
40.57	2.2239	17.0	(3,3,-3)
40.94	2.2042	38.0	(0,3,-2)
40.94	2.2042	38.0	(3,0,-1)
41.00	2.2013	19.8	(1,-1,-1)
48.12	1.8908	22.7	(4,2,-3)
48.41	1.8803	13.4	(0,3,-1)
48.41	1.8803	13.4	(3,0,-2)
48.50	1.8770	13.3	(0,3,-3)
48.59	1.8736	14.0	(2,-2,1)
50.05	1.8223	3.1	(3,4,-4)
50.47	1.8081	18.1	(2,4,-4)
50.84	1.7959	21.3	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.79919

eV/atom

Energy/atom

-40.14403

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.1440

eV/atom

Volume/atom

30.41

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

29.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7771

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

Related Tasks

Related computation task IDs (1)

aaahcuzj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248163

Reference Citation

The crystal structure and related material properties of Ac3P2Cl were obtained from the Materials Project database (MP-ID: mp-3248163, 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_Ac3P2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68129390
_cell_length_b   7.68129473
_cell_length_c   7.68129388
_cell_angle_alpha   146.69347630
_cell_angle_beta   132.30404221
_cell_angle_gamma   59.41543208
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3P2Cl
_chemical_formula_sum   'Ac3 P2 Cl1'
_cell_volume   182.44241904
_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  0.18130850  0.68130850  0.50000000  1.0
  Ac  Ac2  1  0.81869150  0.31869150  0.50000000  1.0
  P  P3  1  0.66283969  0.66283969  1.00000000  1.0
  P  P4  1  0.33716031  0.33716031  0.00000000  1.0
  Cl  Cl5  1  0.00000000  0.00000000  0.00000000  1.0

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