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RbTlC

Alexandria ALEX

Alex-ID: agm003051639 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
RbTlC
Alex-ID
agm003051639
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
341.31
ų
Cell a
7.8614
Å
Cell b
4.0408
Å
Cell c
10.7442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlC
Tl
4.00 · 33.3%
C
4.00 · 33.3%
Rb
4.00 · 33.3%

Energy & Stability

Energy above hull
1.2801
eV/atom
Formation energy
1.1899
eV/atom
Corrected total energy
-35.9518
eV
Raw total energy
-35.9518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
7.5924
Total magnetisation
0.9352
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Rb8Tl11 Rb RbC8

Computed at

2015-08-30 10:18:52

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: agm003051639).

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 agm003051639
data_agm003051639
_cell_length_a     7.86142
_cell_length_b     4.04080
_cell_length_c     10.74421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.30517
_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 0.84179 0.25000 0.47631 1.00000
  Tl2 Tl 0.65821 0.75000 0.97631 1.00000
  Tl3 Tl 0.15821 0.75000 0.52369 1.00000
  Tl4 Tl 0.34179 0.25000 0.02369 1.00000
  C1 C 0.16519 0.25000 0.42088 1.00000
  C2 C 0.33481 0.75000 0.92088 1.00000
  C3 C 0.83481 0.75000 0.57912 1.00000
  C4 C 0.66519 0.25000 0.07912 1.00000
  Rb1 Rb 0.00370 0.25000 0.79999 1.00000
  Rb2 Rb 0.49630 0.75000 0.29999 1.00000
  Rb3 Rb 0.99630 0.75000 0.20001 1.00000
  Rb4 Rb 0.50370 0.25000 0.70001 1.00000
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