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Ta4SnH2

Alexandria ALEX

Alex-ID: agm096320274 · Space group: P1 (#1)

Basic Information

Formula
Ta4SnH2
Alex-ID
agm096320274
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.47
ų
Cell a
3.4496
Å
Cell b
3.4999
Å
Cell c
8.7499
Å
α angle
78.37
°
β angle
89.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4SnH2
Ta
4.00 · 57.1%
Sn
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-0.0190
eV/atom
Corrected total energy
-58.0260
eV
Raw total energy
-58.0260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
3.7387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

Ta2H Sn

Computed at

2025-04-10 19:33:00

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: agm096320274).

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 agm096320274
data_agm096320274
_cell_length_a     3.44961
_cell_length_b     3.49994
_cell_length_c     8.74988
_cell_angle_alpha  78.37086
_cell_angle_beta   89.53303
_cell_angle_gamma  89.99812
_cell_volume       103.46898
_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 0.31654 0.32876 0.18793 1.00000
  Ta2 Ta 0.33687 0.15195 0.55998 1.00000
  Ta3 Ta 0.81489 0.75919 0.36562 1.00000
  Ta4 Ta 0.81170 0.55304 0.74828 1.00000
  Sn1 Sn 0.30790 0.96296 0.92213 1.00000
  H1 H 0.81258 0.09397 0.15698 1.00000
  H2 H 0.09951 0.65012 0.55909 1.00000
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