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Ce8Pa

Alexandria ALEX

Alex-ID: agm005548486 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce8Pa
Alex-ID
agm005548486
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.34
ų
Cell a
8.6158
Å
Cell b
8.6158
Å
Cell c
8.6158
Å
α angle
158.49
°
β angle
91.99
°
γ angle
92.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Pa
Ce
8.00 · 88.9%
Pa
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
0.1031
eV/atom
Corrected total energy
-56.0419
eV
Raw total energy
-56.0419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5743
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Pa Ce

Computed at

2023-05-29 11:36:19.823121

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: agm005548486).

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 agm005548486
data_agm005548486
_cell_length_a     8.61577
_cell_length_b     8.61577
_cell_length_c     8.61577
_cell_angle_alpha  158.49409
_cell_angle_beta   91.99461
_cell_angle_gamma  91.99514
_cell_volume       230.34464
_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 1.00000 0.66496 0.33504 1.00000
  Ce2 Ce 0.00000 0.33504 0.66496 1.00000
  Ce3 Ce 0.66586 1.00000 0.66586 1.00000
  Ce4 Ce 0.67008 0.33504 0.33504 1.00000
  Ce5 Ce 0.66586 0.66586 0.00000 1.00000
  Ce6 Ce 0.32992 0.66496 0.66496 1.00000
  Ce7 Ce 0.33414 0.00000 0.33414 1.00000
  Ce8 Ce 0.33414 0.33414 1.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
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