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Tl2H7C

Alexandria ALEX

Alex-ID: agm006201314 · Space group: P1 (#1)

Basic Information

Formula
Tl2H7C
Alex-ID
agm006201314
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
183.99
ų
Cell a
10.2981
Å
Cell b
5.7169
Å
Cell c
3.8312
Å
α angle
110.50
°
β angle
68.53
°
γ angle
115.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2H7C
H
7.00 · 70.0%
Tl
2.00 · 20.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1940
eV/atom
Formation energy
-0.0162
eV/atom
Corrected total energy
-36.7967
eV
Raw total energy
-36.7967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1057_spg1

Decomposition

H4C Tl TlH3

Computed at

2023-11-06 07:22:30

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: agm006201314).

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 agm006201314
data_agm006201314
_cell_length_a     10.29810
_cell_length_b     5.71688
_cell_length_c     3.83122
_cell_angle_alpha  110.50066
_cell_angle_beta   68.52757
_cell_angle_gamma  115.80999
_cell_volume       183.99340
_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
  H1 H 0.19566 0.97273 0.31831 1.00000
  H2 H 0.92960 0.10605 0.72756 1.00000
  H3 H 0.41360 0.37581 0.81141 1.00000
  H4 H 0.88074 0.25165 0.23163 1.00000
  H5 H 0.40846 0.83652 0.54194 1.00000
  H6 H 0.76880 0.20445 0.93179 1.00000
  H7 H 0.95180 0.45249 0.88920 1.00000
  Tl1 Tl 0.25621 0.00502 0.77551 1.00000
  Tl2 Tl 0.54484 0.59954 0.29601 1.00000
  C1 C 0.88268 0.25313 0.94480 1.00000
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