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TbCeF7

Alexandria ALEX

Alex-ID: agm024179204 · Space group: P2_1 (#4)

Basic Information

Formula
TbCeF7
Alex-ID
agm024179204
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
313.94
ų
Cell a
6.2566
Å
Cell b
6.0137
Å
Cell c
8.5254
Å
α angle
90.00
°
β angle
101.84
°
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
0.0255
eV/atom
Formation energy
-4.2431
eV/atom
Corrected total energy
-117.3952
eV
Raw total energy
-117.3952
eV

Electronic Structure

Indirect band gap
2.2422
eV
Direct band gap
2.2434
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

TbCe3F15 TbF3

Computed at

2024-12-21 11:14:55

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: agm024179204).

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 agm024179204
data_agm024179204
_cell_length_a     6.25660
_cell_length_b     6.01366
_cell_length_c     8.52541
_cell_angle_alpha  90.00000
_cell_angle_beta   101.84258
_cell_angle_gamma  90.00000
_cell_volume       313.94182
_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 0.81272 0.29117 0.72889 1.00000
  Tb2 Tb 0.18728 0.79117 0.27111 1.00000
  Ce1 Ce 0.65926 0.29712 0.19271 1.00000
  Ce2 Ce 0.34074 0.79712 0.80729 1.00000
  F1 F 0.46592 0.11159 0.98376 1.00000
  F2 F 0.53408 0.61159 0.01624 1.00000
  F3 F 0.90552 0.56567 0.26457 1.00000
  F4 F 0.09448 0.06567 0.73543 1.00000
  F5 F 0.92808 0.04632 0.25524 1.00000
  F6 F 0.07192 0.54632 0.74476 1.00000
  F7 F 0.46582 0.01833 0.28434 1.00000
  F8 F 0.53418 0.51833 0.71566 1.00000
  F9 F 0.75036 0.30329 0.46692 1.00000
  F10 F 0.24964 0.80329 0.53308 1.00000
  F11 F 0.85553 0.30597 0.99173 1.00000
  F12 F 0.14447 0.80597 0.00827 1.00000
  F13 F 0.38245 0.48388 0.26849 1.00000
  F14 F 0.61755 0.98388 0.73151 1.00000
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