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Ce3PaSe4

Alexandria ALEX

Alex-ID: agm006015909 · Space group: P2/c (#13)

Basic Information

Formula
Ce3PaSe4
Alex-ID
agm006015909
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
406.81
ų
Cell a
7.1774
Å
Cell b
7.2046
Å
Cell c
8.3548
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PaSe4
Pa
2.00 · 12.5%
Se
8.00 · 50.0%
Ce
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.6503
eV/atom
Corrected total energy
-108.9307
eV
Raw total energy
-108.9307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
39.9541
Total magnetisation
0.6388
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

PaSe CeSe

Computed at

2023-10-05 16:05:28.346075

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: agm006015909).

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 agm006015909
data_agm006015909
_cell_length_a     7.17741
_cell_length_b     7.20455
_cell_length_c     8.35479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.67229
_cell_volume       406.81104
_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
  Pa1 Pa 0.75000 0.00000 0.87773 1.00000
  Pa2 Pa 0.25000 0.00000 0.12227 1.00000
  Se1 Se 0.99687 0.24717 0.62852 1.00000
  Se2 Se 0.50042 0.24546 0.87598 1.00000
  Se3 Se 0.49687 0.24717 0.37148 1.00000
  Se4 Se 0.00042 0.24546 0.12402 1.00000
  Se5 Se 0.99958 0.75454 0.87598 1.00000
  Se6 Se 0.50313 0.75283 0.62852 1.00000
  Se7 Se 0.49958 0.75454 0.12402 1.00000
  Se8 Se 0.00313 0.75283 0.37148 1.00000
  Ce1 Ce 0.75000 0.00000 0.37509 1.00000
  Ce2 Ce 0.25000 0.00000 0.62491 1.00000
  Ce3 Ce 0.75000 0.50000 0.62471 1.00000
  Ce4 Ce 0.75000 0.50000 0.12315 1.00000
  Ce5 Ce 0.25000 0.50000 0.37529 1.00000
  Ce6 Ce 0.25000 0.50000 0.87685 1.00000
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