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Ce4Cr(SeO)4

Alexandria ALEX

Alex-ID: agm021128370 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Cr(SeO)4
Alex-ID
agm021128370
Elements
4
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.42
ų
Cell a
8.2736
Å
Cell b
8.2736
Å
Cell c
9.7599
Å
α angle
62.56
°
β angle
117.44
°
γ angle
152.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Cr(SeO)4
Ce
4.00 · 30.8%
Cr
1.00 · 7.7%
Se
4.00 · 30.8%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-2.6516
eV/atom
Corrected total energy
-101.6243
eV
Raw total energy
-96.8021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
23.9844
Total magnetisation
3.6332
μB

Additional Information

Prototype ID

AB4C4D4_4_spg12

Decomposition

CeCrSe2O Ce4Se3O4 Cr

Computed at

2024-12-05 23:06:53

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: agm021128370).

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 agm021128370
data_agm021128370
_cell_length_a     8.27365
_cell_length_b     8.27365
_cell_length_c     9.75989
_cell_angle_alpha  62.55817
_cell_angle_beta   117.44183
_cell_angle_gamma  152.85129
_cell_volume       268.41577
_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 0.47852 0.52148 0.17897 1.00000
  Ce2 Ce 0.52148 0.47852 0.82103 1.00000
  Ce3 Ce 0.78001 0.21999 0.18362 1.00000
  Ce4 Ce 0.21999 0.78001 0.81638 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.11653 0.88347 0.13028 1.00000
  Se2 Se 0.62459 0.37541 0.52458 1.00000
  Se3 Se 0.88347 0.11653 0.86972 1.00000
  Se4 Se 0.37541 0.62459 0.47542 1.00000
  O1 O 0.68440 0.31560 0.91126 1.00000
  O2 O 0.05294 0.94706 0.73353 1.00000
  O3 O 0.94706 0.05294 0.26647 1.00000
  O4 O 0.31560 0.68440 0.08874 1.00000
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