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TiV4Fe5

Alexandria ALEX

Alex-ID: agm006111361 · Space group: P4/mmm (#123)

Basic Information

Formula
TiV4Fe5
Alex-ID
agm006111361
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
121.08
ų
Cell a
2.8889
Å
Cell b
2.8889
Å
Cell c
14.5079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiV4Fe5
Ti
1.00 · 10.0%
V
4.00 · 40.0%
Fe
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.1763
eV/atom
Corrected total energy
-88.4458
eV
Raw total energy
-88.4458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.7737
Total magnetisation
3.0820
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

V5Fe3 VFe3 TiFe

Computed at

2023-10-18 07:26:07

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: agm006111361).

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 agm006111361
data_agm006111361
_cell_length_a     2.88886
_cell_length_b     2.88886
_cell_length_c     14.50791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.07592
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.20245 1.00000
  V2 V 0.00000 0.00000 0.40073 1.00000
  V3 V 0.00000 0.00000 0.59927 1.00000
  V4 V 0.00000 0.00000 0.79755 1.00000
  Fe1 Fe 0.50000 0.50000 0.10614 1.00000
  Fe2 Fe 0.50000 0.50000 0.30273 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Fe4 Fe 0.50000 0.50000 0.69727 1.00000
  Fe5 Fe 0.50000 0.50000 0.89386 1.00000
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