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Ce5PaCo3

Alexandria ALEX

Alex-ID: agm072170352 · Space group: P6/mmm (#191)

Basic Information

Formula
Ce5PaCo3
Alex-ID
agm072170352
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
189.09
ų
Cell a
5.4557
Å
Cell b
5.4557
Å
Cell c
7.3356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5PaCo3
Ce
5.00 · 55.6%
Pa
1.00 · 11.1%
Co
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
-0.0041
eV/atom
Corrected total energy
-60.5763
eV
Raw total energy
-60.5763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
20.8541
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

PaCo Ce CeCo

Computed at

2024-09-24 01:52:04.355083

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: agm072170352).

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 agm072170352
data_agm072170352
_cell_length_a     5.45566
_cell_length_b     5.45566
_cell_length_c     7.33562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       189.08695
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.66667 0.33333 0.81252 1.00000
  Ce3 Ce 0.33333 0.66667 0.18748 1.00000
  Ce4 Ce 0.33333 0.66667 0.81252 1.00000
  Ce5 Ce 0.66667 0.33333 0.18748 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
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