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ThPa6

Alexandria ALEX

Alex-ID: agm005406772 · Space group: Im-3m (#229)

Basic Information

Formula
ThPa6
Alex-ID
agm005406772
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
221.25
ų
Cell a
6.5994
Å
Cell b
6.5994
Å
Cell c
6.5994
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPa6
Th
1.00 · 14.3%
Pa
6.00 · 85.7%

Energy & Stability

Energy above hull
1.3902
eV/atom
Formation energy
1.3902
eV/atom
Corrected total energy
-54.6829
eV
Raw total energy
-54.6829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7485
Total magnetisation
5.1831
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Pa Th

Computed at

2022-12-15 20:04:52.168454

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: agm005406772).

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 agm005406772
data_agm005406772
_cell_length_a     6.59937
_cell_length_b     6.59937
_cell_length_c     6.59937
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       221.25164
_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 0.25000 0.75000 0.50000 1.00000
  Pa2 Pa 0.50000 0.75000 0.25000 1.00000
  Pa3 Pa 0.25000 0.50000 0.75000 1.00000
  Pa4 Pa 0.75000 0.25000 0.50000 1.00000
  Pa5 Pa 0.50000 0.25000 0.75000 1.00000
  Pa6 Pa 0.75000 0.50000 0.25000 1.00000
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