La6NdPaH24
High-Entropy Materials HEAMP-ID: mp-3295539 · Space group: Pm-3 (#200)
Basic Information
Formula
La6NdPaH24
MP-ID
mp-3295539
Elements
4
Sites
32
Density
5.9543
g/cm³
Volume
343.83
ų
Cell a
7.0057
Å
Cell b
7.0057
Å
Cell c
7.0057
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.64 | 7.0057 | 2.9 | (1,0,0) |
| 17.91 | 4.9538 | 4.3 | (1,1,0) |
| 21.98 | 4.0447 | 1.7 | (1,1,1) |
| 25.43 | 3.5028 | 42.9 | (2,0,0) |
| 28.49 | 3.1330 | 94.1 | (2,1,0) |
| 31.27 | 2.8601 | 100.0 | (2,1,1) |
| 38.55 | 2.3352 | 1.1 | (3,0,0) |
| 40.73 | 2.2154 | 1.3 | (3,1,0) |
| 44.82 | 2.0224 | 5.9 | (2,2,2) |
| 46.75 | 1.9430 | 26.2 | (3,2,0) |
| 48.63 | 1.8723 | 61.1 | (3,2,1) |
| 52.23 | 1.7514 | 21.0 | (4,0,0) |
| 58.96 | 1.5665 | 16.8 | (4,2,0) |
| 60.57 | 1.5288 | 22.4 | (4,2,1) |
| 62.15 | 1.4936 | 14.5 | (3,3,2) |
| 72.68 | 1.3009 | 19.8 | (4,3,2) |
| 74.13 | 1.2791 | 17.3 | (5,2,1) |
| 77.00 | 1.2384 | 13.1 | (4,4,0) |
| 82.64 | 1.1676 | 8.3 | (6,0,0) |
| 84.04 | 1.1517 | 4.5 | (6,1,0) |
| 85.43 | 1.1365 | 18.5 | (5,3,2) |
Energy Properties
Formation Energy/atom
-0.66603
eV/atom
Energy/atom
-12.15557
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1556
eV/atom
Volume/atom
10.74
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9713
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002820
μB/ų
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
0.7462
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.2042
J/mol·K
Ω Parameter
7.0418
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
108.384%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4572
smaller = more stable mixing
VEC
1.452
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.293
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5383
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295539
Reference Citation
The crystal structure and related material properties of La6NdPaH24 were obtained from the Materials Project database (MP-ID: mp-3295539, 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_La6NdPaH24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00566789
_cell_length_b 7.00566789
_cell_length_c 7.00566789
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La6NdPaH24
_chemical_formula_sum 'La6 Nd1 Pa1 H24'
_cell_volume 343.83385485
_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
La La0 1 0.24783060 0.00000000 0.50000000 1.0
La La1 1 0.75216940 0.00000000 0.50000000 1.0
La La2 1 0.00000000 0.50000000 0.24783060 1.0
La La3 1 0.00000000 0.50000000 0.75216940 1.0
La La4 1 0.50000000 0.75216940 0.00000000 1.0
La La5 1 0.50000000 0.24783060 0.00000000 1.0
Nd Nd6 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa7 1 0.50000000 0.50000000 0.50000000 1.0
H H8 1 0.00000000 0.15544851 0.30636754 1.0
H H9 1 0.50000000 0.21632265 0.64940718 1.0
H H10 1 0.50000000 0.78367735 0.35059282 1.0
H H11 1 0.78367735 0.64940718 0.50000000 1.0
H H12 1 0.21632265 0.64940718 0.50000000 1.0
H H13 1 0.35059282 0.50000000 0.78367735 1.0
H H14 1 0.64940718 0.50000000 0.78367735 1.0
H H15 1 0.30636754 0.00000000 0.15544851 1.0
H H16 1 0.15544851 0.30636754 0.00000000 1.0
H H17 1 0.84455149 0.69363246 0.00000000 1.0
H H18 1 0.30636754 0.00000000 0.84455149 1.0
H H19 1 0.84455149 0.30636754 0.00000000 1.0
H H20 1 0.69363246 0.00000000 0.15544851 1.0
H H21 1 0.69363246 0.00000000 0.84455149 1.0
H H22 1 0.15544851 0.69363246 0.00000000 1.0
H H23 1 0.00000000 0.84455149 0.69363246 1.0
H H24 1 0.00000000 0.15544851 0.69363246 1.0
H H25 1 0.00000000 0.84455149 0.30636754 1.0
H H26 1 0.64940718 0.50000000 0.21632265 1.0
H H27 1 0.35059282 0.50000000 0.21632265 1.0
H H28 1 0.78367735 0.35059282 0.50000000 1.0
H H29 1 0.21632265 0.35059282 0.50000000 1.0
H H30 1 0.50000000 0.78367735 0.64940718 1.0
H H31 1 0.50000000 0.21632265 0.35059282 1.0
