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Ce4AsPSe2

Alexandria ALEX

Alex-ID: agm045293834 · Space group: Imma (#74)

Basic Information

Formula
Ce4AsPSe2
Alex-ID
agm045293834
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
415.05
ų
Cell a
8.3729
Å
Cell b
8.3729
Å
Cell c
8.3729
Å
α angle
120.17
°
β angle
119.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4AsPSe2
Ce
8.00 · 50.0%
As
2.00 · 12.5%
P
2.00 · 12.5%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.6643
eV/atom
Corrected total energy
-108.1810
eV
Raw total energy
-108.1810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
44.5602
Total magnetisation
6.9499
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ce2AsSe Ce2PSe

Computed at

2024-12-06 03:11:05

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: agm045293834).

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 agm045293834
data_agm045293834
_cell_length_a     8.37287
_cell_length_b     8.37287
_cell_length_c     8.37287
_cell_angle_alpha  120.16577
_cell_angle_beta   119.83470
_cell_angle_gamma  89.99984
_cell_volume       415.05147
_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 0.25555 0.25263 0.49708 1.00000
  Ce2 Ce 0.25555 0.75847 0.00292 1.00000
  Ce3 Ce 0.74445 0.24153 0.99708 1.00000
  Ce4 Ce 0.74445 0.74737 0.50292 1.00000
  Ce5 Ce 0.25939 0.24855 0.01084 1.00000
  Ce6 Ce 0.73770 0.24855 0.48916 1.00000
  Ce7 Ce 0.26230 0.75145 0.51084 1.00000
  Ce8 Ce 0.74061 0.75145 0.98916 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
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