Navigation

HEAS Data Platform · Materials Science Database

TbOF

Alexandria ALEX

Alex-ID: agm074396753 · Space group: C2/m (#12)

Basic Information

Formula
TbOF
Alex-ID
agm074396753
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.72
ų
Cell a
10.2019
Å
Cell b
10.2019
Å
Cell c
6.8108
Å
α angle
70.63
°
β angle
109.37
°
γ angle
158.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbOF
Tb
6.00 · 33.3%
O
6.00 · 33.3%
F
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-4.2628
eV/atom
Corrected total energy
-142.7972
eV
Raw total energy
-138.5835
eV

Electronic Structure

Indirect band gap
4.9495
eV
Direct band gap
5.0041
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14669_spg12

Decomposition

TbOF

Computed at

2024-12-29 20:12:40

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: agm074396753).

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 agm074396753
data_agm074396753
_cell_length_a     10.20193
_cell_length_b     10.20193
_cell_length_c     6.81077
_cell_angle_alpha  70.62927
_cell_angle_beta   109.37073
_cell_angle_gamma  158.11254
_cell_volume       248.71649
_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 0.58047 0.41953 0.38778 1.00000
  Tb2 Tb 0.74341 0.25659 0.21294 1.00000
  Tb3 Tb 0.08469 0.91531 0.94878 1.00000
  Tb4 Tb 0.41953 0.58047 0.61222 1.00000
  Tb5 Tb 0.25659 0.74341 0.78706 1.00000
  Tb6 Tb 0.91531 0.08469 0.05122 1.00000
  O1 O 0.62187 0.37813 0.12284 1.00000
  O2 O 0.03811 0.96189 0.21796 1.00000
  O3 O 0.20823 0.79177 0.04299 1.00000
  O4 O 0.37813 0.62187 0.87716 1.00000
  O5 O 0.96189 0.03811 0.78204 1.00000
  O6 O 0.79177 0.20823 0.95701 1.00000
  F1 F 0.45382 0.54618 0.30373 1.00000
  F2 F 0.29269 0.70731 0.46481 1.00000
  F3 F 0.12840 0.87160 0.62373 1.00000
  F4 F 0.54618 0.45382 0.69627 1.00000
  F5 F 0.70731 0.29269 0.53519 1.00000
  F6 F 0.87160 0.12840 0.37627 1.00000
Get direct link