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Tl2Co3H8

Alexandria ALEX

Alex-ID: agm007270610 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Co3H8
Alex-ID
agm007270610
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.32
ų
Cell a
7.2052
Å
Cell b
7.2052
Å
Cell c
4.4055
Å
α angle
68.21
°
β angle
68.21
°
γ angle
40.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Co3H8
Tl
2.00 · 15.4%
Co
3.00 · 23.1%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-51.5110
eV
Raw total energy
-51.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
6.0285
Total magnetisation
1.4870
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

Co3H2 TlH3

Computed at

2024-06-24 12:08:54.352547

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: agm007270610).

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 agm007270610
data_agm007270610
_cell_length_a     7.20521
_cell_length_b     7.20521
_cell_length_c     4.40553
_cell_angle_alpha  68.21341
_cell_angle_beta   68.21341
_cell_angle_gamma  40.46411
_cell_volume       136.32297
_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 0.30304 0.30304 0.19244 1.00000
  Tl2 Tl 0.69696 0.69696 0.80756 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.24246 0.75754 0.50000 1.00000
  Co3 Co 0.75754 0.24246 0.50000 1.00000
  H1 H 0.57753 0.57753 0.35429 1.00000
  H2 H 0.42247 0.42247 0.64571 1.00000
  H3 H 0.07554 0.07554 0.23480 1.00000
  H4 H 0.92446 0.92446 0.76520 1.00000
  H5 H 0.70076 0.17302 0.25466 1.00000
  H6 H 0.17302 0.70076 0.25466 1.00000
  H7 H 0.82698 0.29924 0.74534 1.00000
  H8 H 0.29924 0.82698 0.74534 1.00000
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