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Ce4Se3F4

Alexandria ALEX

Alex-ID: agm003377583 · Space group: Immm (#71)

Basic Information

Formula
Ce4Se3F4
Alex-ID
agm003377583
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
218.96
ų
Cell a
3.9357
Å
Cell b
7.8873
Å
Cell c
8.3175
Å
α angle
118.30
°
β angle
103.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Se3F4
Ce
4.00 · 36.4%
Se
3.00 · 27.3%
F
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-2.9479
eV/atom
Corrected total energy
-72.3162
eV
Raw total energy
-72.3162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
23.5706
Total magnetisation
5.2739
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Ce3Se4 CeSe CeF3

Computed at

2022-02-09 02:57:06.751651

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: agm003377583).

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 agm003377583
data_agm003377583
_cell_length_a     3.93567
_cell_length_b     7.88731
_cell_length_c     8.31752
_cell_angle_alpha  118.30329
_cell_angle_beta   103.68533
_cell_angle_gamma  90.00000
_cell_volume       218.96372
_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 0.22336 0.72336 0.44672 1.00000
  Ce2 Ce 0.77664 0.27664 0.55328 1.00000
  Ce3 Ce 0.50000 0.77848 0.00000 1.00000
  Ce4 Ce 0.50000 0.22152 1.00000 1.00000
  Se1 Se 0.11454 0.11454 0.22907 1.00000
  Se2 Se 0.88546 0.88546 0.77093 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
  F1 F 0.32213 0.13755 0.64425 1.00000
  F2 F 0.67787 0.49329 0.35575 1.00000
  F3 F 0.67787 0.86245 0.35575 1.00000
  F4 F 0.32213 0.50671 0.64425 1.00000
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