Navigation

HEAS Data Platform · Materials Science Database

Ta2Al2VFe5

Alexandria ALEX

Alex-ID: agm005143440 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta2Al2VFe5
Alex-ID
agm005143440
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
259.75
ų
Cell a
3.0682
Å
Cell b
9.2010
Å
Cell c
9.2010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Al2VFe5
Ta
4.00 · 20.0%
Al
4.00 · 20.0%
V
2.00 · 10.0%
Fe
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3555
eV/atom
Formation energy
-0.0419
eV/atom
Corrected total energy
-166.0950
eV
Raw total energy
-166.0950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4964
Total magnetisation
1.9741
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ta2VFe3 AlVFe2 TaAlFe2

Computed at

2022-07-14 11:40:21.463064

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: agm005143440).

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 agm005143440
data_agm005143440
_cell_length_a     3.06819
_cell_length_b     9.20101
_cell_length_c     9.20101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.74821
_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 0.00000 0.67136 0.17136 1.00000
  Ta2 Ta 0.00000 0.32864 0.82864 1.00000
  Ta3 Ta 0.00000 0.17136 0.32864 1.00000
  Ta4 Ta 0.00000 0.82864 0.67136 1.00000
  Al1 Al 0.00000 0.12878 0.62878 1.00000
  Al2 Al 0.00000 0.87122 0.37122 1.00000
  Al3 Al 0.00000 0.62878 0.87122 1.00000
  Al4 Al 0.00000 0.37122 0.12878 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.19781 0.05391 1.00000
  Fe2 Fe 0.50000 0.80219 0.94609 1.00000
  Fe3 Fe 0.50000 0.05391 0.80219 1.00000
  Fe4 Fe 0.50000 0.69781 0.44609 1.00000
  Fe5 Fe 0.50000 0.94609 0.19781 1.00000
  Fe6 Fe 0.50000 0.30219 0.55391 1.00000
  Fe7 Fe 0.50000 0.55391 0.69781 1.00000
  Fe8 Fe 0.50000 0.44609 0.30219 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
Get direct link