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ThPaAl6

Alexandria ALEX

Alex-ID: agm005807049 · Space group: P-6m2 (#187)

Basic Information

Formula
ThPaAl6
Alex-ID
agm005807049
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
163.95
ų
Cell a
4.6042
Å
Cell b
6.4107
Å
Cell c
6.4107
Å
α angle
119.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPaAl6
Th
1.00 · 12.5%
Pa
1.00 · 12.5%
Al
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.3198
eV/atom
Corrected total energy
-41.9529
eV
Raw total energy
-41.9529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3963
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

PaAl3 ThAl3

Computed at

2023-07-24 15:53:54.607570

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: agm005807049).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005807049
data_agm005807049
_cell_length_a     4.60422
_cell_length_b     6.41066
_cell_length_c     6.41067
_cell_angle_alpha  119.95163
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.94718
_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
  Th1 Th 0.50000 0.41638 0.58362 1.00000
  Pa1 Pa 0.00000 0.08351 0.91649 1.00000
  Al1 Al 0.00000 0.03508 0.39232 1.00000
  Al2 Al 0.00000 0.60768 0.96492 1.00000
  Al3 Al 0.00000 0.60717 0.39283 1.00000
  Al4 Al 0.50000 0.45816 0.10440 1.00000
  Al5 Al 0.50000 0.89560 0.54184 1.00000
  Al6 Al 0.50000 0.89612 0.10388 1.00000
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