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TaFe2SnH8

Alexandria ALEX

Alex-ID: agm007478209 · Space group: P-1 (#2)

Basic Information

Formula
TaFe2SnH8
Alex-ID
agm007478209
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
87.17
ų
Cell a
3.3498
Å
Cell b
4.4347
Å
Cell c
6.3340
Å
α angle
100.12
°
β angle
86.92
°
γ angle
109.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFe2SnH8
Ta
1.00 · 8.3%
Fe
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
0.1210
eV/atom
Corrected total energy
-57.2468
eV
Raw total energy
-57.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1317_spg2

Decomposition

TaFeH6 TaFeH3 FeH SnH2

Computed at

2025-05-28 04:47:55

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: agm007478209).

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 agm007478209
data_agm007478209
_cell_length_a     3.34976
_cell_length_b     4.43465
_cell_length_c     6.33396
_cell_angle_alpha  100.11604
_cell_angle_beta   86.92017
_cell_angle_gamma  109.76986
_cell_volume       87.16700
_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 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.23907 0.48723 0.79965 1.00000
  Fe2 Fe 0.76093 0.51277 0.20035 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.89234 0.76028 0.42561 1.00000
  H2 H 0.67391 0.36977 0.75526 1.00000
  H3 H 0.10766 0.23972 0.57439 1.00000
  H4 H 0.32609 0.63023 0.24474 1.00000
  H5 H 0.61425 0.76399 0.70684 1.00000
  H6 H 0.38575 0.23601 0.29316 1.00000
  H7 H 0.10367 0.66958 0.64036 1.00000
  H8 H 0.89633 0.33042 0.35964 1.00000
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