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TiV4Fe

Alexandria ALEX

Alex-ID: agm005773824 · Space group: C2/m (#12)

Basic Information

Formula
TiV4Fe
Alex-ID
agm005773824
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.61
ų
Cell a
4.2622
Å
Cell b
4.9668
Å
Cell c
4.9958
Å
α angle
59.97
°
β angle
64.75
°
γ angle
64.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiV4Fe
Ti
1.00 · 16.7%
V
4.00 · 66.7%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.0810
eV/atom
Corrected total energy
-53.3182
eV
Raw total energy
-53.3182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
7.2339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_684_spg1

Decomposition

Ti3V2Fe3 V7Fe Ti2V3Fe

Computed at

2023-07-31 14:08:44.182489

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: agm005773824).

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 agm005773824
data_agm005773824
_cell_length_a     4.26224
_cell_length_b     4.96678
_cell_length_c     4.99582
_cell_angle_alpha  59.97110
_cell_angle_beta   64.74921
_cell_angle_gamma  64.59111
_cell_volume       79.61393
_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 0.50000 0.50000 1.00000
  V1 V 0.65676 0.00834 0.67815 1.00000
  V2 V 0.34324 0.99166 0.32185 1.00000
  V3 V 0.67945 0.48443 0.15666 1.00000
  V4 V 0.32055 0.51557 0.84334 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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