Lu(PaH4)3

High-Entropy Materials HEA

MP-ID: mp-3292338 · Space group: Pm-3n (#223)

Materials Project API

Basic Information

Formula

Lu(PaH4)3

MP-ID

mp-3292338

Elements

Sites

Density

10.1966

g/cm³

Volume

286.67

Å³

Cell a

6.5937

Cell b

6.5937

Cell c

6.5937

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3n

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
19.03	4.6625	1.9	(1,1,0)
27.05	3.2969	26.3	(2,0,0)
30.31	2.9488	100.0	(2,1,0)
33.28	2.6919	61.3	(2,1,1)
47.78	1.9034	12.3	(2,2,2)
49.87	1.8288	27.1	(3,2,0)
51.88	1.7622	36.7	(3,2,1)
55.77	1.6484	16.9	(4,0,0)
63.05	1.4744	10.1	(4,2,0)
64.79	1.4389	24.3	(4,2,1)
66.51	1.4058	8.7	(3,3,2)
78.04	1.2244	21.9	(5,2,0)
79.64	1.2038	10.6	(5,2,1)
82.81	1.1656	11.1	(4,4,0)
89.10	1.0990	5.3	(4,4,2)

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Energy Properties

Formation Energy/atom

-0.50202

eV/atom

Energy/atom

-19.88385

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.8839

eV/atom

Volume/atom

8.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7029

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8441

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

104.961%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3318

smaller = more stable mixing

VEC

1.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiik

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292338

Reference Citation

The crystal structure and related material properties of Lu(PaH4)3 were obtained from the Materials Project database (MP-ID: mp-3292338, 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_Lu(PaH4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59371122
_cell_length_b   6.59371122
_cell_length_c   6.59371122
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu(PaH4)3
_chemical_formula_sum   'Lu2 Pa6 H24'
_cell_volume   286.67496490
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu1  1  0.50000000  0.50000000  0.50000000  1.0
  Pa  Pa2  1  0.25000000  0.00000000  0.50000000  1.0
  Pa  Pa3  1  0.75000000  0.00000000  0.50000000  1.0
  Pa  Pa4  1  0.00000000  0.50000000  0.25000000  1.0
  Pa  Pa5  1  0.00000000  0.50000000  0.75000000  1.0
  Pa  Pa6  1  0.50000000  0.75000000  0.00000000  1.0
  Pa  Pa7  1  0.50000000  0.25000000  0.00000000  1.0
  H  H8  1  0.00000000  0.15333637  0.30019075  1.0
  H  H9  1  0.50000000  0.19980925  0.65333637  1.0
  H  H10  1  0.50000000  0.80019075  0.34666363  1.0
  H  H11  1  0.80019075  0.65333637  0.50000000  1.0
  H  H12  1  0.19980925  0.65333637  0.50000000  1.0
  H  H13  1  0.34666363  0.50000000  0.80019075  1.0
  H  H14  1  0.65333637  0.50000000  0.80019075  1.0
  H  H15  1  0.30019075  0.00000000  0.15333637  1.0
  H  H16  1  0.15333637  0.30019075  0.00000000  1.0
  H  H17  1  0.84666363  0.69980925  0.00000000  1.0
  H  H18  1  0.30019075  0.00000000  0.84666363  1.0
  H  H19  1  0.84666363  0.30019075  0.00000000  1.0
  H  H20  1  0.69980925  0.00000000  0.15333637  1.0
  H  H21  1  0.69980925  0.00000000  0.84666363  1.0
  H  H22  1  0.15333637  0.69980925  0.00000000  1.0
  H  H23  1  0.00000000  0.84666363  0.69980925  1.0
  H  H24  1  0.00000000  0.15333637  0.69980925  1.0
  H  H25  1  0.00000000  0.84666363  0.30019075  1.0
  H  H26  1  0.65333637  0.50000000  0.19980925  1.0
  H  H27  1  0.34666363  0.50000000  0.19980925  1.0
  H  H28  1  0.80019075  0.34666363  0.50000000  1.0
  H  H29  1  0.19980925  0.34666363  0.50000000  1.0
  H  H30  1  0.50000000  0.80019075  0.65333637  1.0
  H  H31  1  0.50000000  0.19980925  0.34666363  1.0

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