Navigation

HEAS Data Platform · Materials Science Database

Ba2TaFe

Alexandria ALEX

Alex-ID: agm002829487 · Space group: I-42d (#122)

Basic Information

Formula
Ba2TaFe
Alex-ID
agm002829487
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
337.46
ų
Cell a
12.2416
Å
Cell b
12.2416
Å
Cell c
8.9442
Å
α angle
46.82
°
β angle
46.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TaFe
Fe
2.00 · 25.0%
Ba
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0507
eV/atom
Formation energy
0.9506
eV/atom
Corrected total energy
-40.7164
eV
Raw total energy
-40.7164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4505
Total magnetisation
-0.3926
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Ta6Fe7 Ta7Fe6 Ba

Computed at

2016-03-17 01:57:02

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: agm002829487).

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 agm002829487
data_agm002829487
_cell_length_a     12.24156
_cell_length_b     12.24156
_cell_length_c     8.94421
_cell_angle_alpha  46.81714
_cell_angle_beta   46.81714
_cell_angle_gamma  90.00000
_cell_volume       337.45639
_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
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.44620 0.12500 0.25000 1.00000
  Ba2 Ba 0.30380 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.55380 0.75000 1.00000
  Ba4 Ba 0.87500 0.69620 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
Get direct link