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TbOF

Alexandria ALEX

Alex-ID: agm075874469 · Space group: P2_1/c (#14)

Basic Information

Formula
TbOF
Alex-ID
agm075874469
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
176.98
ų
Cell a
5.6634
Å
Cell b
5.5591
Å
Cell c
5.7042
Å
α angle
90.00
°
β angle
99.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbOF
Tb
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-4.2843
eV/atom
Corrected total energy
-95.4562
eV
Raw total energy
-92.6470
eV

Electronic Structure

Indirect band gap
4.8756
eV
Direct band gap
5.0068
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7_spg57

Decomposition

TbOF

Computed at

2025-01-10 00:52:27

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: agm075874469).

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 agm075874469
data_agm075874469
_cell_length_a     5.66338
_cell_length_b     5.55908
_cell_length_c     5.70416
_cell_angle_alpha  90.00000
_cell_angle_beta   99.76277
_cell_angle_gamma  90.00000
_cell_volume       176.98446
_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 0.78656 0.02401 0.19526 1.00000
  Tb2 Tb 0.21344 0.97599 0.80474 1.00000
  Tb3 Tb 0.71344 0.52401 0.80474 1.00000
  Tb4 Tb 0.28656 0.47599 0.19526 1.00000
  O1 O 0.00949 0.74793 0.03333 1.00000
  O2 O 0.99051 0.25207 0.96667 1.00000
  O3 O 0.49051 0.24793 0.96667 1.00000
  O4 O 0.50949 0.75207 0.03333 1.00000
  F1 F 0.64195 0.31219 0.44775 1.00000
  F2 F 0.35805 0.68781 0.55225 1.00000
  F3 F 0.85805 0.81219 0.55225 1.00000
  F4 F 0.14195 0.18781 0.44775 1.00000
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