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TbCe2F8

Alexandria ALEX

Alex-ID: agm005882383 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2F8
Alex-ID
agm005882383
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.29
ų
Cell a
4.0882
Å
Cell b
6.7079
Å
Cell c
7.3437
Å
α angle
116.00
°
β angle
90.00
°
γ angle
107.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2F8
Tb
1.00 · 9.1%
Ce
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-4.1658
eV/atom
Corrected total energy
-73.6877
eV
Raw total energy
-73.6877
eV

Electronic Structure

Indirect band gap
0.0184
eV
Direct band gap
0.0226
eV
DOS at Fermi level
14.5609
Total magnetisation
3.0008
μB

Additional Information

Prototype ID

AB2C8_1035_spg12

Decomposition

CeF3 Ce TbF3

Computed at

2023-10-15 05:01:02.695283

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: agm005882383).

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 agm005882383
data_agm005882383
_cell_length_a     4.08825
_cell_length_b     6.70786
_cell_length_c     7.34370
_cell_angle_alpha  115.99553
_cell_angle_beta   90.00000
_cell_angle_gamma  107.74225
_cell_volume       170.29365
_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 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.68540 0.37079 0.69007 1.00000
  Ce2 Ce 0.31460 0.62921 0.30993 1.00000
  F1 F 0.51619 0.03237 0.32435 1.00000
  F2 F 0.68619 0.37238 0.02659 1.00000
  F3 F 0.78566 0.57131 0.43539 1.00000
  F4 F 0.90107 0.80214 0.85905 1.00000
  F5 F 0.21434 0.42869 0.56461 1.00000
  F6 F 0.31381 0.62762 0.97341 1.00000
  F7 F 0.48381 0.96763 0.67565 1.00000
  F8 F 0.09893 0.19786 0.14095 1.00000
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