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Ta2Fe2H5

Alexandria ALEX

Alex-ID: agm006428486 · Space group: Ima2 (#46)

Basic Information

Formula
Ta2Fe2H5
Alex-ID
agm006428486
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
134.67
ų
Cell a
6.6193
Å
Cell b
6.6193
Å
Cell c
6.6193
Å
α angle
136.44
°
β angle
136.98
°
γ angle
62.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Fe2H5
Ta
4.00 · 22.2%
Fe
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.0771
eV/atom
Corrected total energy
-115.0465
eV
Raw total energy
-115.0465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.0304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

TaFe2 TaH2 TaFeH3

Computed at

2024-02-27 23:07:34.096550

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: agm006428486).

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 agm006428486
data_agm006428486
_cell_length_a     6.61935
_cell_length_b     6.61935
_cell_length_c     6.61935
_cell_angle_alpha  136.43770
_cell_angle_beta   136.97540
_cell_angle_gamma  62.89090
_cell_volume       134.67388
_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 0.95446 0.00000 0.95446 1.00000
  Ta2 Ta 0.45446 0.50000 0.95446 1.00000
  Ta3 Ta 0.19946 0.21971 0.91917 1.00000
  Ta4 Ta 0.69946 0.78029 0.97976 1.00000
  Fe1 Fe 0.57084 0.12864 0.45917 1.00000
  Fe2 Fe 0.33052 0.87136 0.44220 1.00000
  Fe3 Fe 0.07084 0.61168 0.44220 1.00000
  Fe4 Fe 0.83052 0.38832 0.45917 1.00000
  H1 H 0.10353 0.64493 0.95689 1.00000
  H2 H 0.31196 0.35507 0.45860 1.00000
  H3 H 0.60353 0.64663 0.45860 1.00000
  H4 H 0.81196 0.35337 0.95689 1.00000
  H5 H 0.32338 0.87313 0.95287 1.00000
  H6 H 0.07974 0.12687 0.45025 1.00000
  H7 H 0.82338 0.87051 0.45025 1.00000
  H8 H 0.57974 0.12949 0.95287 1.00000
  H9 H 0.79011 0.37818 0.66829 1.00000
  H10 H 0.29011 0.62182 0.41193 1.00000
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