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La2TaFe

Alexandria ALEX

Alex-ID: agm002829982 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
La2TaFe
Alex-ID
agm002829982
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
190.98
ų
Cell a
8.1930
Å
Cell b
8.1930
Å
Cell c
6.4542
Å
α angle
50.60
°
β angle
50.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TaFe
La
4.00 · 50.0%
Fe
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8975
eV/atom
Formation energy
0.7975
eV/atom
Corrected total energy
-53.9607
eV
Raw total energy
-53.9607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
11.8914
Total magnetisation
0.0491
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ta7Fe6 Ta6Fe7 La

Computed at

2017-03-14 00:43:21

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: agm002829982).

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 agm002829982
data_agm002829982
_cell_length_a     8.19295
_cell_length_b     8.19295
_cell_length_c     6.45423
_cell_angle_alpha  50.60254
_cell_angle_beta   50.60254
_cell_angle_gamma  90.00000
_cell_volume       190.97901
_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
  La1 La 0.56012 0.12500 0.25000 1.00000
  La2 La 0.18988 0.62500 0.25000 1.00000
  La3 La 0.37500 0.43988 0.75000 1.00000
  La4 La 0.87500 0.81012 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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