Pa2H5N
High-Entropy Materials HEAMP-ID: mp-3292377 · Space group: P1 (#1)
Basic Information
Formula
Pa2H5N
MP-ID
mp-3292377
Elements
3
Sites
32
Density
10.2471
g/cm³
Volume
311.86
ų
Cell a
6.8866
Å
Cell b
6.6972
Å
Cell c
6.7636
Å
α Angle
91.22
°
β Angle
89.52
°
γ Angle
90.03
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.09 | 6.7618 | 2.4 | (0,0,1) |
| 18.31 | 4.8452 | 1.2 | (1,0,1) |
| 18.48 | 4.7999 | 1.8 | (1,1,0) |
| 18.85 | 4.7077 | 1.4 | (0,1,1) |
| 22.48 | 3.9545 | 1.2 | (1,-1,1) |
| 22.62 | 3.9316 | 9.3 | (1,1,-1) |
| 22.82 | 3.8967 | 2.2 | (1,1,1) |
| 22.94 | 3.8761 | 7.2 | (1,-1,-1) |
| 25.88 | 3.4432 | 100.0 | (2,0,0) |
| 26.36 | 3.3809 | 86.4 | (0,0,2) |
| 26.63 | 3.3478 | 78.3 | (0,2,0) |
| 29.00 | 3.0788 | 67.3 | (2,0,1) |
| 29.16 | 3.0624 | 59.2 | (2,-1,0) |
| 29.17 | 3.0617 | 64.3 | (2,1,0) |
| 29.20 | 3.0579 | 61.7 | (2,0,-1) |
| 29.33 | 3.0451 | 60.0 | (1,0,2) |
| 29.34 | 3.0443 | 45.6 | (0,1,-2) |
| 29.52 | 3.0261 | 81.7 | (0,2,-1) |
| 29.53 | 3.0248 | 62.1 | (1,0,-2) |
| 29.67 | 3.0112 | 79.6 | (1,-2,0) |
| 29.67 | 3.0106 | 54.0 | (1,2,0) |
| 29.86 | 2.9924 | 84.2 | (0,1,2) |
| 30.04 | 2.9751 | 45.2 | (0,2,1) |
| 31.87 | 2.8079 | 49.4 | (2,-1,1) |
Energy Properties
Formation Energy/atom
-0.71883
eV/atom
Energy/atom
-23.23337
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.2334
eV/atom
Volume/atom
9.75
ų
c/a Ratio
0.9821
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.025650
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.625
Element Family
Alkali-AlkEarth
Solute Fraction
0.375
Interstitial Fraction
0.125
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
93.610%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4537
smaller = more stable mixing
VEC
1.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292377
Reference Citation
The crystal structure and related material properties of Pa2H5N were obtained from the Materials Project database (MP-ID: mp-3292377, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Pa2H5N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88659525
_cell_length_b 6.69719816
_cell_length_c 6.76359359
_cell_angle_alpha 91.22477846
_cell_angle_beta 89.51615387
_cell_angle_gamma 90.02644792
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa2H5N
_chemical_formula_sum 'Pa8 H20 N4'
_cell_volume 311.86057555
_cell_formula_units_Z 4
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
Pa Pa0 1 0.00729540 0.00203668 0.01267210 1.0
Pa Pa1 1 0.50979047 0.50305033 0.49806685 1.0
Pa Pa2 1 0.26001451 0.01515239 0.49243185 1.0
Pa Pa3 1 0.76359936 0.98037873 0.49688342 1.0
Pa Pa4 1 0.99563508 0.47882567 0.27201445 1.0
Pa Pa5 1 0.00042659 0.51831534 0.76618889 1.0
Pa Pa6 1 0.49802449 0.75684439 0.02683780 1.0
Pa Pa7 1 0.50101195 0.24741738 0.97026039 1.0
H H8 1 0.20091207 0.65887991 0.52209699 1.0
H H9 1 0.34555848 0.50726871 0.80883853 1.0
H H10 1 0.65190180 0.50724633 0.82344159 1.0
H H11 1 0.30665438 0.00968709 0.13937875 1.0
H H12 1 0.16120804 0.30289463 0.98969712 1.0
H H13 1 0.84684629 0.70153243 0.02086349 1.0
H H14 1 0.29530320 0.99384374 0.84628278 1.0
H H15 1 0.84776958 0.30364986 0.99640518 1.0
H H16 1 0.70333902 0.01350380 0.14658592 1.0
H H17 1 0.71677845 0.97620849 0.85113018 1.0
H H18 1 0.15839745 0.70362256 0.00239922 1.0
H H19 1 0.02166357 0.85726164 0.70595128 1.0
H H20 1 0.99025018 0.16477145 0.70941099 1.0
H H21 1 0.03155585 0.81539207 0.28649684 1.0
H H22 1 0.64263641 0.49954714 0.18105214 1.0
H H23 1 0.33815469 0.51101209 0.19739535 1.0
H H24 1 0.73252689 0.30248855 0.38538862 1.0
H H25 1 0.20119264 0.36160493 0.52590212 1.0
H H26 1 0.49626887 0.77751427 0.69549419 1.0
H H27 1 0.42709141 0.24118357 0.30337569 1.0
N N28 1 0.01654845 0.14983913 0.31107273 1.0
N N29 1 0.51653198 0.18639005 0.63768169 1.0
N N30 1 0.49980273 0.82333711 0.35782500 1.0
N N31 1 0.81530771 0.62929951 0.52047585 1.0
