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Th(Pa5Al)2

Alexandria ALEX

Alex-ID: agm003386501 · Space group: Fmmm (#69)

Basic Information

Formula
Th(Pa5Al)2
Alex-ID
agm003386501
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
323.67
ų
Cell a
5.8115
Å
Cell b
8.1179
Å
Cell c
7.9012
Å
α angle
82.44
°
β angle
68.42
°
γ angle
69.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Pa5Al)2
Th
1.00 · 7.7%
Pa
10.00 · 76.9%
Al
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
0.0611
eV/atom
Corrected total energy
-109.1062
eV
Raw total energy
-109.1062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
30.6826
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Pa ThAl2

Computed at

2022-02-12 11:09:16.363414

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: agm003386501).

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 agm003386501
data_agm003386501
_cell_length_a     5.81154
_cell_length_b     8.11790
_cell_length_c     7.90120
_cell_angle_alpha  82.43565
_cell_angle_beta   68.42225
_cell_angle_gamma  69.02588
_cell_volume       323.66848
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.35981 0.64456 0.63582 1.00000
  Pa2 Pa 0.64019 0.35544 0.36418 1.00000
  Pa3 Pa 0.00437 0.35544 0.63582 1.00000
  Pa4 Pa 0.99563 0.64456 0.36418 1.00000
  Pa5 Pa 0.00000 0.00000 0.50000 1.00000
  Pa6 Pa 0.50000 0.00000 0.50000 1.00000
  Pa7 Pa 0.29355 0.20907 0.20382 1.00000
  Pa8 Pa 0.70645 0.79093 0.79618 1.00000
  Pa9 Pa 0.50263 0.79093 0.20382 1.00000
  Pa10 Pa 0.49737 0.20907 0.79618 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
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