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Y8Tl6C

Alexandria ALEX

Alex-ID: agm072941990 · Space group: R-3 (#148)

Basic Information

Formula
Y8Tl6C
Alex-ID
agm072941990
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
418.36
ų
Cell a
7.7697
Å
Cell b
7.7697
Å
Cell c
7.7697
Å
α angle
73.10
°
β angle
73.10
°
γ angle
73.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Tl6C
Y
8.00 · 53.3%
Tl
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.3001
eV/atom
Corrected total energy
-79.6282
eV
Raw total energy
-79.6282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.6943
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

YTl Y3TlC

Computed at

2024-10-05 14:42:53.802002

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: agm072941990).

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 agm072941990
data_agm072941990
_cell_length_a     7.76968
_cell_length_b     7.76968
_cell_length_c     7.76968
_cell_angle_alpha  73.09828
_cell_angle_beta   73.09828
_cell_angle_gamma  73.09828
_cell_volume       418.36013
_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
  Y1 Y 0.71839 0.71839 0.71839 1.00000
  Y2 Y 0.28161 0.28161 0.28161 1.00000
  Y3 Y 0.13182 0.69183 0.92564 1.00000
  Y4 Y 0.69183 0.92564 0.13182 1.00000
  Y5 Y 0.92564 0.13182 0.69183 1.00000
  Y6 Y 0.86818 0.30817 0.07436 1.00000
  Y7 Y 0.30817 0.07436 0.86818 1.00000
  Y8 Y 0.07436 0.86818 0.30817 1.00000
  Tl1 Tl 0.86358 0.53216 0.35998 1.00000
  Tl2 Tl 0.53216 0.35998 0.86358 1.00000
  Tl3 Tl 0.35998 0.86358 0.53216 1.00000
  Tl4 Tl 0.13642 0.46784 0.64002 1.00000
  Tl5 Tl 0.46784 0.64002 0.13642 1.00000
  Tl6 Tl 0.64002 0.13642 0.46784 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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