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Tc4Sn3H2

Alexandria ALEX

Alex-ID: agm006353540 · Space group: P-1 (#2)

Basic Information

Formula
Tc4Sn3H2
Alex-ID
agm006353540
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.10
ų
Cell a
4.6206
Å
Cell b
5.8791
Å
Cell c
6.0782
Å
α angle
67.77
°
β angle
74.06
°
γ angle
70.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc4Sn3H2
Tc
4.00 · 44.4%
Sn
3.00 · 33.3%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
0.2136
eV/atom
Corrected total energy
-58.0299
eV
Raw total energy
-58.0299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
5.8712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_17_spg44

Decomposition

Tc4H3 TcSn2 Sn

Computed at

2024-06-24 12:05:33.167910

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: agm006353540).

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 agm006353540
data_agm006353540
_cell_length_a     4.62057
_cell_length_b     5.87914
_cell_length_c     6.07825
_cell_angle_alpha  67.77498
_cell_angle_beta   74.05788
_cell_angle_gamma  70.66923
_cell_volume       142.10410
_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
  Tc1 Tc 0.24242 0.90552 0.58521 1.00000
  Tc2 Tc 0.75758 0.09448 0.41479 1.00000
  Tc3 Tc 0.21586 0.41008 0.60478 1.00000
  Tc4 Tc 0.78414 0.58992 0.39522 1.00000
  Sn1 Sn 0.27663 0.31894 0.13692 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.72337 0.68106 0.86308 1.00000
  H1 H 0.35224 0.69714 0.39654 1.00000
  H2 H 0.64776 0.30286 0.60346 1.00000
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