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TlCd2H

Alexandria ALEX

Alex-ID: agm005803913 · Space group: P2_1/m (#11)

Basic Information

Formula
TlCd2H
Alex-ID
agm005803913
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
171.69
ų
Cell a
3.5044
Å
Cell b
6.1480
Å
Cell c
10.0134
Å
α angle
94.64
°
β angle
82.59
°
γ angle
126.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCd2H
Tl
2.00 · 25.0%
Cd
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1790
eV/atom
Formation energy
0.1589
eV/atom
Corrected total energy
-13.6353
eV
Raw total energy
-13.6353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
1.3066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_931_spg63

Decomposition

Tl5Cd2 Cd TlH3

Computed at

2023-07-10 01:45:36.341029

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: agm005803913).

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 agm005803913
data_agm005803913
_cell_length_a     3.50441
_cell_length_b     6.14797
_cell_length_c     10.01336
_cell_angle_alpha  94.64117
_cell_angle_beta   82.59354
_cell_angle_gamma  126.62941
_cell_volume       171.68535
_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 0.06665 0.24745 0.12632 1.00000
  Tl2 Tl 0.93335 0.75255 0.87368 1.00000
  Cd1 Cd 0.93940 0.25380 0.70439 1.00000
  Cd2 Cd 0.06060 0.74620 0.29561 1.00000
  Cd3 Cd 0.51722 0.24902 0.45428 1.00000
  Cd4 Cd 0.48278 0.75098 0.54572 1.00000
  H1 H 0.82928 0.25146 0.88859 1.00000
  H2 H 0.17072 0.74854 0.11141 1.00000
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