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TaVFe

Alexandria ALEX

Alex-ID: agm005691777 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TaVFe
Alex-ID
agm005691777
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
83.67
ų
Cell a
5.0022
Å
Cell b
4.8928
Å
Cell c
4.8928
Å
α angle
59.92
°
β angle
59.26
°
γ angle
59.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaVFe
Ta
2.00 · 33.3%
V
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.2129
eV/atom
Corrected total energy
-60.1450
eV
Raw total energy
-60.1450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.9924
Total magnetisation
1.4064
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ta2VFe3 Ta2V3Fe

Computed at

2023-06-18 13:34:25.150432

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: agm005691777).

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 agm005691777
data_agm005691777
_cell_length_a     5.00219
_cell_length_b     4.89280
_cell_length_c     4.89280
_cell_angle_alpha  59.92229
_cell_angle_beta   59.25759
_cell_angle_gamma  59.25760
_cell_volume       83.66522
_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
  Ta1 Ta 0.87661 0.37339 0.37339 1.00000
  Ta2 Ta 0.12339 0.62661 0.62661 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
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