TbCe6PaH24
High-Entropy Materials HEAMP-ID: mp-3294371 · Space group: Pm-3 (#200)
Basic Information
Formula
TbCe6PaH24
MP-ID
mp-3294371
Elements
4
Sites
32
Density
6.4008
g/cm³
Volume
325.54
ų
Cell a
6.8792
Å
Cell b
6.8792
Å
Cell c
6.8792
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.87 | 6.8792 | 1.8 | (1,0,0) |
| 18.24 | 4.8643 | 4.7 | (1,1,0) |
| 22.38 | 3.9717 | 1.2 | (1,1,1) |
| 25.90 | 3.4396 | 43.0 | (2,0,0) |
| 29.02 | 3.0765 | 91.7 | (2,1,0) |
| 31.87 | 2.8084 | 100.0 | (2,1,1) |
| 41.51 | 2.1754 | 1.4 | (3,1,0) |
| 45.69 | 1.9858 | 5.6 | (2,2,2) |
| 47.66 | 1.9079 | 25.3 | (3,2,0) |
| 49.58 | 1.8385 | 60.6 | (3,2,1) |
| 53.26 | 1.7198 | 20.6 | (4,0,0) |
| 60.16 | 1.5382 | 16.7 | (4,2,0) |
| 61.80 | 1.5012 | 21.6 | (4,2,1) |
| 63.42 | 1.4666 | 14.3 | (3,3,2) |
| 74.24 | 1.2774 | 19.1 | (4,3,2) |
| 75.73 | 1.2560 | 17.2 | (5,2,1) |
| 78.68 | 1.2161 | 13.0 | (4,4,0) |
| 84.50 | 1.1465 | 8.3 | (4,4,2) |
| 85.95 | 1.1309 | 4.4 | (6,1,0) |
| 87.39 | 1.1160 | 18.6 | (5,3,2) |
Energy Properties
Formation Energy/atom
-0.63654
eV/atom
Energy/atom
-12.38806
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.3881
eV/atom
Volume/atom
10.17
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
7.2937
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.022400
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
106.138%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4526
smaller = more stable mixing
VEC
1.645
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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-3294371
Reference Citation
The crystal structure and related material properties of TbCe6PaH24 were obtained from the Materials Project database (MP-ID: mp-3294371, 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_TbCe6PaH24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87916433
_cell_length_b 6.87916433
_cell_length_c 6.87916433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCe6PaH24
_chemical_formula_sum 'Tb1 Ce6 Pa1 H24'
_cell_volume 325.54201882
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.24751939 0.00000000 0.50000000 1.0
Ce Ce2 1 0.75248061 0.00000000 0.50000000 1.0
Ce Ce3 1 0.00000000 0.50000000 0.24751939 1.0
Ce Ce4 1 0.00000000 0.50000000 0.75248061 1.0
Ce Ce5 1 0.50000000 0.75248061 0.00000000 1.0
Ce Ce6 1 0.50000000 0.24751939 0.00000000 1.0
Pa Pa7 1 0.50000000 0.50000000 0.50000000 1.0
H H8 1 0.00000000 0.15447488 0.30097743 1.0
H H9 1 0.50000000 0.20711225 0.65155925 1.0
H H10 1 0.50000000 0.79288775 0.34844075 1.0
H H11 1 0.79288775 0.65155925 0.50000000 1.0
H H12 1 0.20711225 0.65155925 0.50000000 1.0
H H13 1 0.34844075 0.50000000 0.79288775 1.0
H H14 1 0.65155925 0.50000000 0.79288775 1.0
H H15 1 0.30097743 0.00000000 0.15447488 1.0
H H16 1 0.15447488 0.30097743 0.00000000 1.0
H H17 1 0.84552512 0.69902257 0.00000000 1.0
H H18 1 0.30097743 0.00000000 0.84552512 1.0
H H19 1 0.84552512 0.30097743 0.00000000 1.0
H H20 1 0.69902257 0.00000000 0.15447488 1.0
H H21 1 0.69902257 0.00000000 0.84552512 1.0
H H22 1 0.15447488 0.69902257 0.00000000 1.0
H H23 1 0.00000000 0.84552512 0.69902257 1.0
H H24 1 0.00000000 0.15447488 0.69902257 1.0
H H25 1 0.00000000 0.84552512 0.30097743 1.0
H H26 1 0.65155925 0.50000000 0.20711225 1.0
H H27 1 0.34844075 0.50000000 0.20711225 1.0
H H28 1 0.79288775 0.34844075 0.50000000 1.0
H H29 1 0.20711225 0.34844075 0.50000000 1.0
H H30 1 0.50000000 0.79288775 0.65155925 1.0
H H31 1 0.50000000 0.20711225 0.34844075 1.0
