Pa2Al17H3
Alexandria ALEXAlex-ID: agm006307199 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Pa2Al17H3
Alex-ID
agm006307199
Elements
3
Sites
44
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
685.67
ų
Cell a
9.4032
Å
Cell b
9.4032
Å
Cell c
8.9544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pa2Al17H3
Pa
4.00 · 9.1%
Al
34.00 · 77.3%
H
6.00 · 13.6%
Energy & Stability
Energy above hull
0.1172
eV/atom
Formation energy
-0.0181
eV/atom
Corrected total energy
-185.5774
eV
Raw total energy
-185.5774
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
26.9239
Total magnetisation
0.0119
μB
Additional Information
Prototype ID
A2B3C17_0_spg194
Decomposition
PaAl4 Al PaH3
Computed at
2024-06-24 12:10:54.531331
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006307199).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006307199
data_agm006307199
_cell_length_a 9.40316
_cell_length_b 9.40316
_cell_length_c 8.95445
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 685.67360
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa1 Pa 0.66667 0.33333 0.25000 1.00000
Pa2 Pa 0.33333 0.66667 0.75000 1.00000
Pa3 Pa 0.00000 0.00000 0.25000 1.00000
Pa4 Pa 0.00000 0.00000 0.75000 1.00000
Al1 Al 0.32801 0.96012 0.25000 1.00000
Al2 Al 0.67199 0.03988 0.75000 1.00000
Al3 Al 0.63211 0.67199 0.25000 1.00000
Al4 Al 0.67199 0.63211 0.75000 1.00000
Al5 Al 0.36789 0.32801 0.75000 1.00000
Al6 Al 0.32801 0.36789 0.25000 1.00000
Al7 Al 0.03988 0.36789 0.25000 1.00000
Al8 Al 0.36789 0.03988 0.75000 1.00000
Al9 Al 0.96012 0.63211 0.75000 1.00000
Al10 Al 0.63211 0.96012 0.25000 1.00000
Al11 Al 0.96012 0.32801 0.75000 1.00000
Al12 Al 0.03988 0.67199 0.25000 1.00000
Al13 Al 0.66667 0.33333 0.89775 1.00000
Al14 Al 0.33333 0.66667 0.10225 1.00000
Al15 Al 0.33333 0.66667 0.39775 1.00000
Al16 Al 0.66667 0.33333 0.60225 1.00000
Al17 Al 0.83903 0.67806 0.47998 1.00000
Al18 Al 0.16097 0.32194 0.52002 1.00000
Al19 Al 0.83903 0.16097 0.47998 1.00000
Al20 Al 0.16097 0.32194 0.97998 1.00000
Al21 Al 0.16097 0.83903 0.52002 1.00000
Al22 Al 0.83903 0.67806 0.02002 1.00000
Al23 Al 0.32194 0.16097 0.47998 1.00000
Al24 Al 0.16097 0.83903 0.97998 1.00000
Al25 Al 0.67806 0.83903 0.52002 1.00000
Al26 Al 0.83903 0.16097 0.02002 1.00000
Al27 Al 0.67806 0.83903 0.97998 1.00000
Al28 Al 0.32194 0.16097 0.02002 1.00000
Al29 Al 0.50000 0.00000 0.50000 1.00000
Al30 Al 0.50000 0.50000 0.50000 1.00000
Al31 Al 0.50000 0.00000 0.00000 1.00000
Al32 Al 0.00000 0.50000 0.50000 1.00000
Al33 Al 0.50000 0.50000 0.00000 1.00000
Al34 Al 0.00000 0.50000 0.00000 1.00000
H1 H 0.79943 0.59886 0.25000 1.00000
H2 H 0.20057 0.40114 0.75000 1.00000
H3 H 0.79943 0.20057 0.25000 1.00000
H4 H 0.20057 0.79943 0.75000 1.00000
H5 H 0.40114 0.20057 0.25000 1.00000
H6 H 0.59886 0.79943 0.75000 1.00000
