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RbTl2Mo2O7

Alexandria ALEX

Alex-ID: agm004589482 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
RbTl2Mo2O7
Alex-ID
agm004589482
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
292.07
ų
Cell a
6.3036
Å
Cell b
6.3036
Å
Cell c
9.2348
Å
α angle
70.04
°
β angle
70.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl2Mo2O7
Rb
1.00 · 8.3%
Tl
2.00 · 16.7%
Mo
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-1.7779
eV/atom
Corrected total energy
-83.4047
eV
Raw total energy
-71.4267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7058
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D7_12_spg155

Decomposition

Tl2MoO4 Rb2MoO4 MoO2

Computed at

2022-06-26 03:32:19.575725

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: agm004589482).

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 agm004589482
data_agm004589482
_cell_length_a     6.30359
_cell_length_b     6.30359
_cell_length_c     9.23479
_cell_angle_alpha  70.04416
_cell_angle_beta   70.04416
_cell_angle_gamma  60.00000
_cell_volume       292.06711
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.71011 0.71011 0.86966 1.00000
  Tl2 Tl 0.28989 0.28989 0.13034 1.00000
  Mo1 Mo 0.92472 0.92472 0.22585 1.00000
  Mo2 Mo 0.07528 0.07528 0.77415 1.00000
  O1 O 0.15700 0.93825 0.29000 1.00000
  O2 O 0.61475 0.15700 0.29000 1.00000
  O3 O 0.93825 0.61475 0.29000 1.00000
  O4 O 0.38525 0.06175 0.71000 1.00000
  O5 O 0.84300 0.38525 0.71000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.06175 0.84300 0.71000 1.00000
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