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TbOF3

Alexandria ALEX

Alex-ID: agm005809323 · Space group: P2_1/m (#11)

Basic Information

Formula
TbOF3
Alex-ID
agm005809323
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
304.23
ų
Cell a
7.2324
Å
Cell b
5.9345
Å
Cell c
7.1574
Å
α angle
97.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbOF3
Tb
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.5564
eV/atom
Formation energy
-3.1150
eV/atom
Corrected total energy
-117.7090
eV
Raw total energy
-114.8999
eV

Electronic Structure

Indirect band gap
1.5228
eV
Direct band gap
1.5482
eV
DOS at Fermi level
-0.0001
Total magnetisation
8.0001
μB

Additional Information

Prototype ID

ABC3_8569_spg11

Decomposition

TbO2F3 TbF3

Computed at

2023-07-05 09:18:19.542871

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: agm005809323).

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 agm005809323
data_agm005809323
_cell_length_a     7.23242
_cell_length_b     5.93451
_cell_length_c     7.15739
_cell_angle_alpha  97.98118
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.22561
_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 0.75011 0.58692 0.48220 1.00000
  Tb2 Tb 0.24989 0.41308 0.51780 1.00000
  Tb3 Tb 0.25011 0.91308 0.01780 1.00000
  Tb4 Tb 0.74989 0.08692 0.98220 1.00000
  O1 O 0.75130 0.41736 0.78726 1.00000
  O2 O 0.24870 0.58264 0.21274 1.00000
  O3 O 0.25130 0.08264 0.71274 1.00000
  O4 O 0.74870 0.91736 0.28726 1.00000
  F1 F 0.75111 0.39046 0.19865 1.00000
  F2 F 0.24889 0.60954 0.80135 1.00000
  F3 F 0.25111 0.10954 0.30135 1.00000
  F4 F 0.74889 0.89046 0.69865 1.00000
  F5 F 0.44937 0.68796 0.44650 1.00000
  F6 F 0.55063 0.31204 0.55350 1.00000
  F7 F 0.94937 0.81204 0.05350 1.00000
  F8 F 0.05063 0.18796 0.94650 1.00000
  F9 F 0.05054 0.68974 0.44914 1.00000
  F10 F 0.94946 0.31026 0.55086 1.00000
  F11 F 0.55054 0.81026 0.05086 1.00000
  F12 F 0.44946 0.18974 0.94914 1.00000
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