Navigation

HEAS Data Platform · Materials Science Database

Cs2Tl2CdH6

Alexandria ALEX

Alex-ID: agm090928154 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Tl2CdH6
Alex-ID
agm090928154
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.74
ų
Cell a
6.0917
Å
Cell b
6.0917
Å
Cell c
9.8544
Å
α angle
54.73
°
β angle
125.27
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl2CdH6
Cs
2.00 · 18.2%
Tl
2.00 · 18.2%
Cd
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-0.0082
eV/atom
Corrected total energy
-26.8975
eV
Raw total energy
-26.8975
eV

Electronic Structure

Indirect band gap
1.1352
eV
Direct band gap
1.1752
eV
DOS at Fermi level
-0.0034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_21_spg2

Decomposition

TlH3 Cs2CdH4 Tl

Computed at

2025-05-27 01:11:24

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: agm090928154).

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 agm090928154
data_agm090928154
_cell_length_a     6.09172
_cell_length_b     6.09172
_cell_length_c     9.85438
_cell_angle_alpha  54.72773
_cell_angle_beta   125.27227
_cell_angle_gamma  120.18922
_cell_volume       235.74090
_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
  Cs1 Cs 0.29181 0.70819 0.70228 1.00000
  Cs2 Cs 0.70819 0.29181 0.29772 1.00000
  Tl1 Tl 0.04198 0.95802 0.83391 1.00000
  Tl2 Tl 0.95802 0.04198 0.16609 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  H1 H 0.76028 0.73963 0.65084 1.00000
  H2 H 0.23972 0.26037 0.34916 1.00000
  H3 H 0.73963 0.76028 0.34916 1.00000
  H4 H 0.26037 0.23972 0.65084 1.00000
  H5 H 0.76109 0.23891 0.65064 1.00000
  H6 H 0.23891 0.76109 0.34936 1.00000
Get direct link