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TiAs3F5

Alexandria ALEX

Alex-ID: agm072631322 · Space group: P1 (#1)

Basic Information

Formula
TiAs3F5
Alex-ID
agm072631322
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.57
ų
Cell a
3.9272
Å
Cell b
4.6477
Å
Cell c
10.9942
Å
α angle
84.57
°
β angle
95.73
°
γ angle
102.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAs3F5
Ti
1.00 · 11.1%
As
3.00 · 33.3%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-2.3359
eV/atom
Corrected total energy
-49.9695
eV
Raw total energy
-49.9695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
1.2105
Total magnetisation
0.1237
μB

Additional Information

Prototype ID

AB3C5_1163_spg1

Decomposition

AsF3 TiF4 As

Computed at

2024-09-24 10:10:07.467782

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: agm072631322).

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 agm072631322
data_agm072631322
_cell_length_a     3.92723
_cell_length_b     4.64766
_cell_length_c     10.99419
_cell_angle_alpha  84.57118
_cell_angle_beta   95.73461
_cell_angle_gamma  102.24753
_cell_volume       194.56520
_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
  Ti1 Ti 0.25785 0.12051 0.00816 1.00000
  As1 As 0.85667 0.46039 0.60365 1.00000
  As2 As 0.64558 0.67287 0.40181 1.00000
  As3 As 0.46420 0.82277 0.59509 1.00000
  F1 F 0.28141 0.37187 0.36298 1.00000
  F2 F 0.16266 0.98966 0.85835 1.00000
  F3 F 0.75115 0.12284 0.00787 1.00000
  F4 F 0.35205 0.51458 0.00702 1.00000
  F5 F 0.22843 0.92451 0.15507 1.00000
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