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Ta2Fe6BH

Alexandria ALEX

Alex-ID: agm007193316 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ta2Fe6BH
Alex-ID
agm007193316
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
104.55
ų
Cell a
5.2878
Å
Cell b
5.2878
Å
Cell c
5.2878
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Fe6BH
Ta
2.00 · 20.0%
Fe
6.00 · 60.0%
B
1.00 · 10.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.1912
eV/atom
Corrected total energy
-86.3104
eV
Raw total energy
-86.3104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
8.8628
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

ABC2D6_547_spg166

Decomposition

Ta3Fe5B2 TaFe2 FeH Fe

Computed at

2024-06-24 12:09:12.348964

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: agm007193316).

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 agm007193316
data_agm007193316
_cell_length_a     5.28779
_cell_length_b     5.28779
_cell_length_c     5.28779
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       104.54603
_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 0.75000 0.75000 0.75000 1.00000
  Ta2 Ta 0.25000 0.25000 0.25000 1.00000
  Fe1 Fe 0.74094 0.74094 0.25906 1.00000
  Fe2 Fe 0.74094 0.25906 0.25906 1.00000
  Fe3 Fe 0.74094 0.25906 0.74094 1.00000
  Fe4 Fe 0.25906 0.74094 0.25906 1.00000
  Fe5 Fe 0.25906 0.74094 0.74094 1.00000
  Fe6 Fe 0.25906 0.25906 0.74094 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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