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TiFeAs2

Alexandria ALEX

Alex-ID: agm002898519 · Space group: I-42d (#122)

Basic Information

Formula
TiFeAs2
Alex-ID
agm002898519
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
181.30
ų
Cell a
5.6672
Å
Cell b
5.6672
Å
Cell c
6.9227
Å
α angle
65.84
°
β angle
65.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiFeAs2
As
4.00 · 50.0%
Fe
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6394
eV/atom
Formation energy
0.0487
eV/atom
Corrected total energy
-50.9235
eV
Raw total energy
-50.9235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.0039
Total magnetisation
7.7193
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

TiFeAs FeAs2 TiAs

Computed at

2016-03-14 13:02:43

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: agm002898519).

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 agm002898519
data_agm002898519
_cell_length_a     5.66725
_cell_length_b     5.66725
_cell_length_c     6.92270
_cell_angle_alpha  65.83765
_cell_angle_beta   65.83765
_cell_angle_gamma  90.00000
_cell_volume       181.30115
_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
  As1 As 0.63914 0.12500 0.25000 1.00000
  As2 As 0.11086 0.62500 0.25000 1.00000
  As3 As 0.37500 0.36086 0.75000 1.00000
  As4 As 0.87500 0.88914 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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