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Ce2InF8

Alexandria ALEX

Alex-ID: agm005930697 · Space group: Cm (#8)

Basic Information

Formula
Ce2InF8
Alex-ID
agm005930697
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
179.65
ų
Cell a
4.4903
Å
Cell b
6.6551
Å
Cell c
6.6551
Å
α angle
114.22
°
β angle
94.28
°
γ angle
94.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2InF8
F
8.00 · 72.7%
Ce
2.00 · 18.2%
In
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-3.8444
eV/atom
Corrected total energy
-68.2901
eV
Raw total energy
-68.2901
eV

Electronic Structure

Indirect band gap
0.0056
eV
Direct band gap
0.0234
eV
DOS at Fermi level
8.4876
Total magnetisation
1.0390
μB

Additional Information

Prototype ID

AB2C8_543_spg12

Decomposition

InF2 CeF3

Computed at

2023-10-15 21:24:06.470279

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: agm005930697).

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 agm005930697
data_agm005930697
_cell_length_a     4.49028
_cell_length_b     6.65507
_cell_length_c     6.65508
_cell_angle_alpha  114.21828
_cell_angle_beta   94.28380
_cell_angle_gamma  94.28381
_cell_volume       179.64742
_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
  F1 F 0.42682 0.95377 0.66140 1.00000
  F2 F 0.42682 0.66140 0.95377 1.00000
  F3 F 0.75747 0.59797 0.59797 1.00000
  F4 F 0.99540 0.26717 0.72326 1.00000
  F5 F 0.99540 0.72326 0.26717 1.00000
  F6 F 0.23921 0.40148 0.40148 1.00000
  F7 F 0.54852 0.33479 0.03883 1.00000
  F8 F 0.54852 0.03883 0.33479 1.00000
  Ce1 Ce 0.49796 0.67359 0.32333 1.00000
  Ce2 Ce 0.49796 0.32333 0.67359 1.00000
  In1 In 0.06627 0.99047 0.99047 1.00000
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