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TbCeF7

Alexandria ALEX

Alex-ID: agm024243345 · Space group: P2_1 (#4)

Basic Information

Formula
TbCeF7
Alex-ID
agm024243345
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
316.02
ų
Cell a
6.2938
Å
Cell b
6.0271
Å
Cell c
8.5677
Å
α angle
90.00
°
β angle
103.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCeF7
Tb
2.00 · 11.1%
Ce
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-4.2673
eV/atom
Corrected total energy
-117.8307
eV
Raw total energy
-117.8307
eV

Electronic Structure

Indirect band gap
2.2836
eV
Direct band gap
2.2842
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1444
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TbCe3F15 TbF3

Computed at

2024-12-05 04:44:44

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: agm024243345).

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 agm024243345
data_agm024243345
_cell_length_a     6.29383
_cell_length_b     6.02715
_cell_length_c     8.56772
_cell_angle_alpha  90.00000
_cell_angle_beta   103.50189
_cell_angle_gamma  90.00000
_cell_volume       316.02374
_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 0.85276 0.29630 0.31577 1.00000
  Tb2 Tb 0.14724 0.79630 0.68423 1.00000
  Ce1 Ce 0.68247 0.29566 0.77454 1.00000
  Ce2 Ce 0.31753 0.79566 0.22546 1.00000
  F1 F 0.00042 0.04866 0.50129 1.00000
  F2 F 0.99958 0.54866 0.49871 1.00000
  F3 F 0.58506 0.55712 0.24578 1.00000
  F4 F 0.41494 0.05712 0.75422 1.00000
  F5 F 0.57856 0.04212 0.24571 1.00000
  F6 F 0.42144 0.54212 0.75429 1.00000
  F7 F 0.07194 0.05686 0.20768 1.00000
  F8 F 0.92806 0.55686 0.79232 1.00000
  F9 F 0.72837 0.29781 0.03194 1.00000
  F10 F 0.27163 0.79781 0.96806 1.00000
  F11 F 0.63929 0.29843 0.51710 1.00000
  F12 F 0.36071 0.79843 0.48290 1.00000
  F13 F 0.08382 0.52290 0.20930 1.00000
  F14 F 0.91618 0.02290 0.79070 1.00000
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