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Rb2TlMoSe4

Alexandria ALEX

Alex-ID: agm004765833 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2TlMoSe4
Alex-ID
agm004765833
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
626.78
ų
Cell a
7.4991
Å
Cell b
7.7359
Å
Cell c
12.9088
Å
α angle
81.91
°
β angle
73.11
°
γ angle
61.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TlMoSe4
Rb
4.00 · 25.0%
Tl
2.00 · 12.5%
Mo
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
-0.6448
eV/atom
Corrected total energy
-68.5060
eV
Raw total energy
-68.5060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
6.9081
Total magnetisation
2.0155
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Rb3TlSe3 RbTlSe MoSe2

Computed at

2022-07-20 17:46:30.977267

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: agm004765833).

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 agm004765833
data_agm004765833
_cell_length_a     7.49914
_cell_length_b     7.73585
_cell_length_c     12.90876
_cell_angle_alpha  81.90646
_cell_angle_beta   73.11407
_cell_angle_gamma  61.00716
_cell_volume       626.77734
_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 0.18487 0.00000 0.63026 1.00000
  Rb2 Rb 0.81513 0.00000 0.36974 1.00000
  Rb3 Rb 0.56513 0.50000 0.86974 1.00000
  Rb4 Rb 0.93487 0.50000 0.13026 1.00000
  Tl1 Tl 0.75000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.25000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.35103 0.80241 0.10919 1.00000
  Se2 Se 0.26263 0.19759 0.89081 1.00000
  Se3 Se 0.84656 0.80241 0.89081 1.00000
  Se4 Se 0.53978 0.19759 0.10919 1.00000
  Se5 Se 0.39897 0.69759 0.39081 1.00000
  Se6 Se 0.48737 0.30241 0.60919 1.00000
  Se7 Se 0.90344 0.69759 0.60919 1.00000
  Se8 Se 0.21022 0.30241 0.39081 1.00000
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