Ac4LaPPb3

High-Entropy Materials HEA

MP-ID: mp-3292533 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ac4LaPPb3

MP-ID

mp-3292533

Elements

Sites

Density

8.6730

g/cm³

Volume

650.77

Å³

Cell a

9.8771

Cell b

9.8771

Cell c

7.7007

α Angle

90.00

β Angle

90.00

γ Angle

119.98

Space Group

Amm2

Point Group

mm2

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
10.34	8.5559	7.1	(1,0,-1,0)
10.34	8.5528	1.4	(1,-1,0,0)
11.49	7.7007	1.5	(0,0,0,1)
15.48	5.7238	1.7	(1,0,-1,1)
17.96	4.9386	1.3	(2,-1,-1,0)
21.37	4.1582	1.5	(1,1,-2,1)
21.37	4.1571	1.8	(2,-1,-1,1)
23.10	3.8504	30.2	(0,0,0,2)
25.37	3.5112	14.1	(1,0,-1,2)
25.37	3.5110	9.1	(1,-1,0,2)
27.58	3.2342	13.3	(2,1,-3,0)
27.59	3.2333	19.4	(3,-1,-2,0)
27.59	3.2328	15.3	(3,-2,-1,0)
29.41	3.0369	55.9	(1,1,-2,2)
29.41	3.0365	100.0	(2,-1,-1,2)
29.97	2.9819	60.0	(2,1,-3,1)
29.97	2.9812	53.7	(3,-1,-2,1)
29.98	2.9808	29.6	(2,-3,1,1)
29.98	2.9808	29.6	(3,-2,-1,1)
31.25	2.8619	10.7	(2,0,-2,2)
31.26	2.8614	9.1	(2,-2,0,2)
31.37	2.8520	42.4	(3,0,-3,0)
31.38	2.8509	21.8	(3,-3,0,0)
36.28	2.4761	1.7	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-1.00104

eV/atom

Energy/atom

-54.57350

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-54.5735

eV/atom

Volume/atom

36.15

Å³

c/a Ratio

0.7797

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

Ac · 0.444

Element Family

Actinide

Solute Fraction

0.556

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.7549

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.540%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5952

smaller = more stable mixing

VEC

3.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.791

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfipx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292533

Reference Citation

The crystal structure and related material properties of Ac4LaPPb3 were obtained from the Materials Project database (MP-ID: mp-3292533, 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_Ac4LaPPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87713398
_cell_length_b   9.87713436
_cell_length_c   7.70069673
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.97598190
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac4LaPPb3
_chemical_formula_sum   'Ac8 La2 P2 Pb6'
_cell_volume   650.77013806
_cell_formula_units_Z   2
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  0.76085116  0.76085116  0.25000000  1.0
  Ac  Ac1  1  0.23513687  0.99850253  0.25000000  1.0
  Ac  Ac2  1  0.99850253  0.23513687  0.25000000  1.0
  Ac  Ac3  1  0.23873649  0.23873649  0.75000000  1.0
  Ac  Ac4  1  0.66787971  0.33358749  0.50162377  1.0
  Ac  Ac5  1  0.33358749  0.66787971  0.50162377  1.0
  Ac  Ac6  1  0.33358749  0.66787971  0.99837623  1.0
  Ac  Ac7  1  0.66787971  0.33358749  0.99837623  1.0
  La  La8  1  0.76852503  0.00026190  0.75000000  1.0
  La  La9  1  0.00026190  0.76852503  0.75000000  1.0
  P  P10  1  0.99651118  0.99651118  0.50610064  1.0
  P  P11  1  0.99651118  0.99651118  0.99389936  1.0
  Pb  Pb12  1  0.40170146  0.40170146  0.25000000  1.0
  Pb  Pb13  1  0.59639991  0.99981858  0.25000000  1.0
  Pb  Pb14  1  0.99981858  0.59639991  0.25000000  1.0
  Pb  Pb15  1  0.60481135  0.60481135  0.75000000  1.0
  Pb  Pb16  1  0.40197995  0.99732101  0.75000000  1.0
  Pb  Pb17  1  0.99732101  0.40197995  0.75000000  1.0

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