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TlCu2SnH8

Alexandria ALEX

Alex-ID: agm007616017 · Space group: C2/m (#12)

Basic Information

Formula
TlCu2SnH8
Alex-ID
agm007616017
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.07
ų
Cell a
5.3038
Å
Cell b
4.2662
Å
Cell c
8.2929
Å
α angle
107.62
°
β angle
90.00
°
γ angle
128.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCu2SnH8
Tl
1.00 · 8.3%
Cu
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
0.1842
eV/atom
Corrected total energy
-38.3970
eV
Raw total energy
-38.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

CuH4 TlH3 Cu SnH2

Computed at

2024-02-09 02:54:04

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: agm007616017).

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 agm007616017
data_agm007616017
_cell_length_a     5.30378
_cell_length_b     4.26623
_cell_length_c     8.29289
_cell_angle_alpha  107.62495
_cell_angle_beta   89.99822
_cell_angle_gamma  128.65848
_cell_volume       135.06619
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.57795 0.15581 0.16210 1.00000
  Cu2 Cu 0.42205 0.84419 0.83790 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50571 0.01186 0.45586 1.00000
  H2 H 0.30559 0.61264 0.99929 1.00000
  H3 H 0.49429 0.98814 0.54414 1.00000
  H4 H 0.88228 0.23093 0.25684 1.00000
  H5 H 0.11772 0.76907 0.74316 1.00000
  H6 H 0.34780 0.22867 0.25659 1.00000
  H7 H 0.65220 0.77133 0.74341 1.00000
  H8 H 0.69441 0.38736 0.00071 1.00000
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