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ThTiF7

Alexandria ALEX

Alex-ID: agm024163733 · Space group: P2_1/m (#11)

Basic Information

Formula
ThTiF7
Alex-ID
agm024163733
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
294.77
ų
Cell a
6.0823
Å
Cell b
5.9133
Å
Cell c
8.3749
Å
α angle
90.00
°
β angle
101.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTiF7
Th
2.00 · 11.1%
Ti
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-4.1228
eV/atom
Corrected total energy
-124.7331
eV
Raw total energy
-124.7331
eV

Electronic Structure

Indirect band gap
0.1824
eV
Direct band gap
0.1913
eV
DOS at Fermi level
5.2752
Total magnetisation
2.0002
μB

Additional Information

Prototype ID

ABC7_80_spg2

Decomposition

TiF3 ThF4

Computed at

2024-12-03 03:43:09

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: agm024163733).

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 agm024163733
data_agm024163733
_cell_length_a     6.08228
_cell_length_b     5.91325
_cell_length_c     8.37491
_cell_angle_alpha  90.00000
_cell_angle_beta   101.87180
_cell_angle_gamma  90.00000
_cell_volume       294.76932
_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
  Th1 Th 0.83668 0.75000 0.29511 1.00000
  Th2 Th 0.16332 0.25000 0.70489 1.00000
  Ti1 Ti 0.68769 0.75000 0.77060 1.00000
  Ti2 Ti 0.31231 0.25000 0.22940 1.00000
  F1 F 0.64751 0.75000 0.53853 1.00000
  F2 F 0.35249 0.25000 0.46147 1.00000
  F3 F 0.92338 0.99714 0.79631 1.00000
  F4 F 0.07662 0.49714 0.20369 1.00000
  F5 F 0.92338 0.50286 0.79631 1.00000
  F6 F 0.07662 0.00286 0.20369 1.00000
  F7 F 0.44256 0.51347 0.75498 1.00000
  F8 F 0.55744 0.01347 0.24502 1.00000
  F9 F 0.71687 0.75000 0.00624 1.00000
  F10 F 0.28313 0.25000 0.99376 1.00000
  F11 F 0.00000 0.50000 0.50000 1.00000
  F12 F 0.00000 0.00000 0.50000 1.00000
  F13 F 0.44256 0.98653 0.75498 1.00000
  F14 F 0.55744 0.48653 0.24502 1.00000
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