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RbTlSe

Alexandria ALEX

Alex-ID: agm002019288 · Space group: P2_1/m (#11)

Basic Information

Formula
RbTlSe
Alex-ID
agm002019288
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
237.92
ų
Cell a
4.7752
Å
Cell b
6.7833
Å
Cell c
8.0188
Å
α angle
66.35
°
β angle
89.74
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlSe
Rb
2.00 · 33.3%
Tl
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7509
eV/atom
Corrected total energy
-18.1546
eV
Raw total energy
-18.1546
eV

Electronic Structure

Indirect band gap
1.3878
eV
Direct band gap
1.6713
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_377_spg11

Decomposition

RbTlSe

Computed at

2021-11-13 06:38:18.427115

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: agm002019288).

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 agm002019288
data_agm002019288
_cell_length_a     4.77524
_cell_length_b     6.78326
_cell_length_c     8.01883
_cell_angle_alpha  66.34557
_cell_angle_beta   89.73758
_cell_angle_gamma  89.74760
_cell_volume       237.91714
_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 0.24694 0.20825 0.60409 1.00000
  Rb2 Rb 0.75306 0.79175 0.39591 1.00000
  Tl1 Tl 0.74860 0.75511 0.92729 1.00000
  Tl2 Tl 0.25140 0.24489 0.07271 1.00000
  Se1 Se 0.25147 0.64600 0.73366 1.00000
  Se2 Se 0.74853 0.35400 0.26634 1.00000
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