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TbCe3F15

Alexandria ALEX

Alex-ID: agm022432286 · Space group: R3m (#160)

Basic Information

Formula
TbCe3F15
Alex-ID
agm022432286
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
310.31
ų
Cell a
7.8492
Å
Cell b
7.8492
Å
Cell c
7.8492
Å
α angle
113.21
°
β angle
113.21
°
γ angle
113.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe3F15
Tb
1.00 · 5.3%
Ce
3.00 · 15.8%
F
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-4.1702
eV/atom
Corrected total energy
-122.9766
eV
Raw total energy
-122.9766
eV

Electronic Structure

Indirect band gap
2.3816
eV
Direct band gap
2.3816
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C15_5_spg160

Decomposition

TbCe3F15

Computed at

2024-09-26 04:12:50.121271

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: agm022432286).

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 agm022432286
data_agm022432286
_cell_length_a     7.84918
_cell_length_b     7.84918
_cell_length_c     7.84918
_cell_angle_alpha  113.20764
_cell_angle_beta   113.20764
_cell_angle_gamma  113.20764
_cell_volume       310.30707
_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
  Tb1 Tb 0.99520 0.99520 0.99520 1.00000
  Ce1 Ce 0.35784 0.78280 0.35784 1.00000
  Ce2 Ce 0.35784 0.35784 0.78280 1.00000
  Ce3 Ce 0.78280 0.35784 0.35784 1.00000
  F1 F 0.65197 0.44388 0.11428 1.00000
  F2 F 0.11428 0.65197 0.44388 1.00000
  F3 F 0.11428 0.44388 0.65197 1.00000
  F4 F 0.44388 0.11428 0.65197 1.00000
  F5 F 0.44388 0.65197 0.11428 1.00000
  F6 F 0.65197 0.11428 0.44388 1.00000
  F7 F 0.09846 0.76222 0.09846 1.00000
  F8 F 0.09846 0.09846 0.76222 1.00000
  F9 F 0.76222 0.09846 0.09846 1.00000
  F10 F 0.66102 0.87450 0.66102 1.00000
  F11 F 0.66102 0.66102 0.87450 1.00000
  F12 F 0.87450 0.66102 0.66102 1.00000
  F13 F 0.16378 0.38573 0.16378 1.00000
  F14 F 0.16378 0.16378 0.38573 1.00000
  F15 F 0.38573 0.16378 0.16378 1.00000
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