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TcOF3

Alexandria ALEX

Alex-ID: agm075708477 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
TcOF3
Alex-ID
agm075708477
Elements
3
Sites
20
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
283.43
ų
Cell a
5.5334
Å
Cell b
5.4593
Å
Cell c
9.3823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcOF3
Tc
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-2.2086
eV/atom
Corrected total energy
-122.5156
eV
Raw total energy
-119.7065
eV

Electronic Structure

Indirect band gap
0.3583
eV
Direct band gap
0.3687
eV
DOS at Fermi level
-0.3363
Total magnetisation
0.0357
μB

Additional Information

Prototype ID

ABC3_6675_spg62

Decomposition

TcO2F TcOF4 TcF4

Computed at

2025-03-10 05:36:48

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: agm075708477).

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 agm075708477
data_agm075708477
_cell_length_a     5.53339
_cell_length_b     5.45935
_cell_length_c     9.38227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.42607
_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
  Tc1 Tc 0.63924 0.89050 0.88302 1.00000
  Tc2 Tc 0.86076 0.10950 0.38302 1.00000
  Tc3 Tc 0.13924 0.60950 0.11698 1.00000
  Tc4 Tc 0.36076 0.39050 0.61698 1.00000
  O1 O 0.66504 0.14487 0.97708 1.00000
  O2 O 0.83496 0.85513 0.47708 1.00000
  O3 O 0.16504 0.35513 0.02292 1.00000
  O4 O 0.33496 0.64487 0.52292 1.00000
  F1 F 0.59058 0.15682 0.26566 1.00000
  F2 F 0.90942 0.84318 0.76566 1.00000
  F3 F 0.09058 0.34318 0.73434 1.00000
  F4 F 0.40942 0.65682 0.23434 1.00000
  F5 F 0.29158 0.83408 0.97197 1.00000
  F6 F 0.20842 0.16592 0.47197 1.00000
  F7 F 0.79158 0.66592 0.02803 1.00000
  F8 F 0.70842 0.33408 0.52803 1.00000
  F9 F 0.47739 0.05145 0.71238 1.00000
  F10 F 0.02261 0.94855 0.21238 1.00000
  F11 F 0.97739 0.44855 0.28762 1.00000
  F12 F 0.52261 0.55145 0.78762 1.00000
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