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CaCe3F15

Alexandria ALEX

Alex-ID: agm022467260 · Space group: R3m (#160)

Basic Information

Formula
CaCe3F15
Alex-ID
agm022467260
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
323.13
ų
Cell a
7.9311
Å
Cell b
7.9311
Å
Cell c
7.9311
Å
α angle
113.06
°
β angle
113.06
°
γ angle
113.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe3F15
Ca
1.00 · 5.3%
Ce
3.00 · 15.8%
F
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-3.8861
eV/atom
Corrected total energy
-114.9487
eV
Raw total energy
-114.9487
eV

Electronic Structure

Indirect band gap
0.0535
eV
Direct band gap
0.0543
eV
DOS at Fermi level
10.8773
Total magnetisation
1.1610
μB

Additional Information

Prototype ID

AB3C15_5_spg160

Decomposition

CaCeF6 CeF12 CeF4

Computed at

2024-10-03 20:35:01.124785

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: agm022467260).

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 agm022467260
data_agm022467260
_cell_length_a     7.93105
_cell_length_b     7.93105
_cell_length_c     7.93105
_cell_angle_alpha  113.06013
_cell_angle_beta   113.06013
_cell_angle_gamma  113.06013
_cell_volume       323.12672
_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
  Ca1 Ca 0.98515 0.98515 0.98515 1.00000
  Ce1 Ce 0.36316 0.79098 0.36316 1.00000
  Ce2 Ce 0.36316 0.36316 0.79098 1.00000
  Ce3 Ce 0.79098 0.36316 0.36316 1.00000
  F1 F 0.65111 0.44200 0.11822 1.00000
  F2 F 0.11822 0.65111 0.44200 1.00000
  F3 F 0.11822 0.44200 0.65111 1.00000
  F4 F 0.44200 0.11822 0.65111 1.00000
  F5 F 0.44200 0.65111 0.11822 1.00000
  F6 F 0.65111 0.11822 0.44200 1.00000
  F7 F 0.10258 0.75774 0.10258 1.00000
  F8 F 0.10258 0.10258 0.75774 1.00000
  F9 F 0.75774 0.10258 0.10258 1.00000
  F10 F 0.65090 0.87136 0.65090 1.00000
  F11 F 0.65090 0.65090 0.87136 1.00000
  F12 F 0.87136 0.65090 0.65090 1.00000
  F13 F 0.16461 0.39257 0.16461 1.00000
  F14 F 0.16461 0.16461 0.39257 1.00000
  F15 F 0.39257 0.16461 0.16461 1.00000
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