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Ce6ThPa2

Alexandria ALEX

Alex-ID: agm005658339 · Space group: P-6m2 (#187)

Basic Information

Formula
Ce6ThPa2
Alex-ID
agm005658339
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
239.59
ų
Cell a
3.2630
Å
Cell b
3.2630
Å
Cell c
25.9834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6ThPa2
Ce
6.00 · 66.7%
Th
1.00 · 11.1%
Pa
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
0.1045
eV/atom
Corrected total energy
-61.0823
eV
Raw total energy
-61.0823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
23.1142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Ce3Th Ce Pa

Computed at

2023-07-14 10:14:17.238091

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: agm005658339).

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 agm005658339
data_agm005658339
_cell_length_a     3.26301
_cell_length_b     3.26301
_cell_length_c     25.98344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.58724
_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
  Ce1 Ce 0.33333 0.66667 0.88403 1.00000
  Ce2 Ce 0.00000 0.00000 0.44421 1.00000
  Ce3 Ce 0.00000 0.00000 0.77378 1.00000
  Ce4 Ce 0.00000 0.00000 0.22622 1.00000
  Ce5 Ce 0.00000 0.00000 0.55579 1.00000
  Ce6 Ce 0.33333 0.66667 0.11597 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.33333 0.66667 0.33502 1.00000
  Pa2 Pa 0.33333 0.66667 0.66498 1.00000
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