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Ta(FeH2)2

Alexandria ALEX

Alex-ID: agm096603922 · Space group: Pm (#6)

Basic Information

Formula
Ta(FeH2)2
Alex-ID
agm096603922
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
54.42
ų
Cell a
2.9084
Å
Cell b
4.1383
Å
Cell c
4.5215
Å
α angle
89.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(FeH2)2
Ta
1.00 · 14.3%
Fe
2.00 · 28.6%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
0.0060
eV/atom
Corrected total energy
-41.6950
eV
Raw total energy
-41.6950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
3.1956
Total magnetisation
3.5511
μB

Additional Information

Prototype ID

AB2C4_1720_spg8

Decomposition

FeH TaFeH3

Computed at

2025-04-10 19:42:12

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: agm096603922).

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 agm096603922
data_agm096603922
_cell_length_a     2.90837
_cell_length_b     4.13829
_cell_length_c     4.52151
_cell_angle_alpha  89.64112
_cell_angle_beta   90.00194
_cell_angle_gamma  89.99796
_cell_volume       54.41854
_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 0.21424 0.96764 0.54269 1.00000
  Fe1 Fe 0.71449 0.97496 0.04371 1.00000
  Fe2 Fe 0.21455 0.44997 0.93605 1.00000
  H1 H 0.71458 0.22936 0.31756 1.00000
  H2 H 0.71437 0.70808 0.78172 1.00000
  H3 H 0.21416 0.45978 0.56436 1.00000
  H4 H 0.71361 0.71020 0.31390 1.00000
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