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CeF3

Alexandria ALEX

Alex-ID: agm005249332 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
CeF3
Alex-ID
agm005249332
Elements
2
Sites
24
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
316.35
ų
Cell a
7.1704
Å
Cell b
7.1704
Å
Cell c
7.1049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeF3
Ce
6.00 · 25.0%
F
18.00 · 75.0%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
-4.1745
eV/atom
Corrected total energy
-161.3622
eV
Raw total energy
-161.3622
eV

Electronic Structure

Indirect band gap
0.0041
eV
Direct band gap
0.0059
eV
DOS at Fermi level
47.2930
Total magnetisation
6.0002
μB

Additional Information

Prototype ID

AB3_105_spg185

Decomposition

CeF3

Computed at

2023-05-09 13:02:11.416272

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: agm005249332).

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 agm005249332
data_agm005249332
_cell_length_a     7.17038
_cell_length_b     7.17038
_cell_length_c     7.10491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       316.35428
_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 0.32570 0.32570 0.00000 1.00000
  Ce2 Ce 0.00000 0.32570 0.50000 1.00000
  Ce3 Ce 0.32570 0.00000 0.50000 1.00000
  Ce4 Ce 0.67430 0.00000 0.00000 1.00000
  Ce5 Ce 0.00000 0.67430 0.00000 1.00000
  Ce6 Ce 0.67430 0.67430 0.50000 1.00000
  F1 F 0.34340 0.00015 0.16724 1.00000
  F2 F 0.34325 0.34340 0.66724 1.00000
  F3 F 0.00015 0.65675 0.66724 1.00000
  F4 F 0.99985 0.34325 0.16724 1.00000
  F5 F 0.65675 0.65660 0.16724 1.00000
  F6 F 0.34325 0.99985 0.83276 1.00000
  F7 F 0.65660 0.65675 0.83276 1.00000
  F8 F 0.65660 0.99985 0.66724 1.00000
  F9 F 0.00015 0.34340 0.83276 1.00000
  F10 F 0.99985 0.65660 0.33276 1.00000
  F11 F 0.65675 0.00015 0.33276 1.00000
  F12 F 0.34340 0.34325 0.33276 1.00000
  F13 F 0.33333 0.66667 0.00033 1.00000
  F14 F 0.66667 0.33333 0.50033 1.00000
  F15 F 0.66667 0.33333 0.99967 1.00000
  F16 F 0.33333 0.66667 0.49967 1.00000
  F17 F 0.00000 0.00000 0.25000 1.00000
  F18 F 0.00000 0.00000 0.75000 1.00000
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