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RbTlC

Alexandria ALEX

Alex-ID: agm003051613 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbTlC
Alex-ID
agm003051613
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.05
ų
Cell a
16.7069
Å
Cell b
8.4778
Å
Cell c
8.4778
Å
α angle
146.46
°
β angle
155.13
°
γ angle
24.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlC
Tl
2.00 · 33.3%
C
2.00 · 33.3%
Rb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4895
eV/atom
Formation energy
0.3993
eV/atom
Corrected total energy
-22.7197
eV
Raw total energy
-22.7197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0742
eV
DOS at Fermi level
0.1333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1683_spg12

Decomposition

Rb8Tl11 Rb RbC8

Computed at

2015-06-21 11:36:24

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: agm003051613).

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 agm003051613
data_agm003051613
_cell_length_a     16.70694
_cell_length_b     8.47780
_cell_length_c     8.47780
_cell_angle_alpha  146.46140
_cell_angle_beta   155.12779
_cell_angle_gamma  24.87221
_cell_volume       212.05059
_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
  Tl1 Tl 0.22855 0.70306 0.29694 1.00000
  Tl2 Tl 0.77145 0.29694 0.70306 1.00000
  C1 C 0.50000 0.12992 0.12992 1.00000
  C2 C 0.50000 0.87008 0.87008 1.00000
  Rb1 Rb 0.77121 0.57318 0.42682 1.00000
  Rb2 Rb 0.22879 0.42682 0.57318 1.00000
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