Navigation

HEAS Data Platform · Materials Science Database

Cs2Tl(MoO3)2

Alexandria ALEX

Alex-ID: agm004572129 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Tl(MoO3)2
Alex-ID
agm004572129
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
280.48
ų
Cell a
6.8325
Å
Cell b
6.8325
Å
Cell c
7.9808
Å
α angle
64.66
°
β angle
64.66
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl(MoO3)2
Cs
2.00 · 18.2%
Tl
1.00 · 9.1%
Mo
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3036
eV/atom
Formation energy
-1.7308
eV/atom
Corrected total energy
-74.5293
eV
Raw total energy
-63.2536
eV

Electronic Structure

Indirect band gap
1.2366
eV
Direct band gap
1.2366
eV
DOS at Fermi level
-0.0023
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Cs2MoO4 Tl MoO2

Computed at

2022-06-24 16:37:13.465890

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: agm004572129).

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 agm004572129
data_agm004572129
_cell_length_a     6.83246
_cell_length_b     6.83246
_cell_length_c     7.98082
_cell_angle_alpha  64.65582
_cell_angle_beta   64.65582
_cell_angle_gamma  60.00000
_cell_volume       280.48162
_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 0.79348 0.79348 0.61957 1.00000
  Cs2 Cs 0.20652 0.20652 0.38043 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.42676 0.42676 0.71972 1.00000
  Mo2 Mo 0.57324 0.57324 0.28028 1.00000
  O1 O 0.72892 0.72892 0.26912 1.00000
  O2 O 0.27303 0.72892 0.26912 1.00000
  O3 O 0.72892 0.27303 0.26912 1.00000
  O4 O 0.27108 0.72697 0.73088 1.00000
  O5 O 0.72697 0.27108 0.73088 1.00000
  O6 O 0.27108 0.27108 0.73088 1.00000
Get direct link