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Ce14ThPa

Alexandria ALEX

Alex-ID: agm005806635 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce14ThPa
Alex-ID
agm005806635
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
421.96
ų
Cell a
6.6888
Å
Cell b
6.6888
Å
Cell c
9.4315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce14ThPa
Ce
14.00 · 87.5%
Th
1.00 · 6.3%
Pa
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0219
eV/atom
Corrected total energy
-99.6447
eV
Raw total energy
-99.6447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.3331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Ce3Th Ce Pa

Computed at

2023-07-18 16:45:59.813222

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: agm005806635).

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 agm005806635
data_agm005806635
_cell_length_a     6.68877
_cell_length_b     6.68877
_cell_length_c     9.43148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.97521
_cell_volume       421.96100
_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 0.37503 0.62497 0.50000 1.00000
  Ce2 Ce 0.87493 0.12507 0.50000 1.00000
  Ce3 Ce 0.87495 0.62486 0.00000 1.00000
  Ce4 Ce 0.87505 0.62513 0.50000 1.00000
  Ce5 Ce 0.37514 0.12505 0.00000 1.00000
  Ce6 Ce 0.37487 0.12495 0.50000 1.00000
  Ce7 Ce 0.62683 0.87683 0.74903 1.00000
  Ce8 Ce 0.62683 0.87683 0.25097 1.00000
  Ce9 Ce 0.12317 0.37317 0.74903 1.00000
  Ce10 Ce 0.12317 0.37317 0.25097 1.00000
  Ce11 Ce 0.12300 0.87700 0.74901 1.00000
  Ce12 Ce 0.12300 0.87700 0.25099 1.00000
  Ce13 Ce 0.62700 0.37300 0.74891 1.00000
  Ce14 Ce 0.62700 0.37300 0.25109 1.00000
  Th1 Th 0.37496 0.62504 0.00000 1.00000
  Pa1 Pa 0.87506 0.12494 0.00000 1.00000
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