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TaVFe

Alexandria ALEX

Alex-ID: agm017111433 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
TaVFe
Alex-ID
agm017111433
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
167.99
ų
Cell a
4.9271
Å
Cell b
4.9271
Å
Cell c
7.9682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaVFe
Ta
4.00 · 33.3%
V
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.2149
eV/atom
Corrected total energy
-120.3147
eV
Raw total energy
-120.3147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
12.9090
Total magnetisation
2.7568
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

Ta2VFe3 Ta2V3Fe

Computed at

2024-11-13 22:29:02.360737

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: agm017111433).

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 agm017111433
data_agm017111433
_cell_length_a     4.92706
_cell_length_b     4.92706
_cell_length_c     7.96818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.72119
_cell_volume       167.98818
_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 0.33511 0.66489 0.31681 1.00000
  Ta2 Ta 0.66790 0.33210 0.19142 1.00000
  Ta3 Ta 0.66790 0.33210 0.80858 1.00000
  Ta4 Ta 0.33511 0.66489 0.68319 1.00000
  V1 V 0.16718 0.34256 0.00000 1.00000
  V2 V 0.65744 0.83282 0.00000 1.00000
  V3 V 0.00367 0.99633 0.73591 1.00000
  V4 V 0.00367 0.99633 0.26409 1.00000
  Fe1 Fe 0.82519 0.17481 0.50000 1.00000
  Fe2 Fe 0.82534 0.65492 0.50000 1.00000
  Fe3 Fe 0.34508 0.17466 0.50000 1.00000
  Fe4 Fe 0.16610 0.83390 0.00000 1.00000
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