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Ta3FeH8

Alexandria ALEX

Alex-ID: agm078908402 · Space group: Pm (#6)

Basic Information

Formula
Ta3FeH8
Alex-ID
agm078908402
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
88.61
ų
Cell a
2.9489
Å
Cell b
3.5394
Å
Cell c
8.6420
Å
α angle
100.77
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3FeH8
Ta
3.00 · 25.0%
Fe
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.0889
eV/atom
Corrected total energy
-71.0058
eV
Raw total energy
-71.0058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0588
eV
DOS at Fermi level
2.8237
Total magnetisation
0.7781
μB

Additional Information

Prototype ID

AB3C8_1242_spg6

Decomposition

TaH5 TaH2 TaFeH3

Computed at

2025-05-28 04:53:01

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: agm078908402).

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 agm078908402
data_agm078908402
_cell_length_a     2.94889
_cell_length_b     3.53945
_cell_length_c     8.64198
_cell_angle_alpha  100.76814
_cell_angle_beta   90.00654
_cell_angle_gamma  90.00533
_cell_volume       88.61186
_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 0.79153 0.10021 0.33996 1.00000
  Ta2 Ta 0.29191 0.73877 0.60053 1.00000
  Ta3 Ta 0.79191 0.91848 0.95198 1.00000
  Fe1 Fe 0.29091 0.52416 0.12117 1.00000
  H1 H 0.29134 0.01358 0.15511 1.00000
  H2 H 0.29188 0.69913 0.82146 1.00000
  H3 H 0.29162 0.47375 0.38330 1.00000
  H4 H 0.79199 0.00447 0.72901 1.00000
  H5 H 0.79112 0.55975 0.22869 1.00000
  H6 H 0.29196 0.27212 0.67476 1.00000
  H7 H 0.29193 0.30711 0.93971 1.00000
  H8 H 0.79190 0.38845 0.55432 1.00000
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