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Ho6Tl2C

Alexandria ALEX

Alex-ID: agm005809855 · Space group: Fm-3m (#225)

Basic Information

Formula
Ho6Tl2C
Alex-ID
agm005809855
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
231.87
ų
Cell a
6.8959
Å
Cell b
6.8959
Å
Cell c
6.8959
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tl2C
Ho
6.00 · 66.7%
Tl
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.3497
eV/atom
Corrected total energy
-44.5750
eV
Raw total energy
-44.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Ho9Tl4 Ho9Tl3C2 Ho

Computed at

2023-07-14 09:33:50.381687

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: agm005809855).

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 agm005809855
data_agm005809855
_cell_length_a     6.89585
_cell_length_b     6.89585
_cell_length_c     6.89585
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       231.87244
_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
  Ho1 Ho 0.74517 0.25483 0.25483 1.00000
  Ho2 Ho 0.25483 0.25483 0.74517 1.00000
  Ho3 Ho 0.74517 0.74517 0.25483 1.00000
  Ho4 Ho 0.25483 0.74517 0.25483 1.00000
  Ho5 Ho 0.74517 0.25483 0.74517 1.00000
  Ho6 Ho 0.25483 0.74517 0.74517 1.00000
  Tl1 Tl 0.25000 0.25000 0.25000 1.00000
  Tl2 Tl 0.75000 0.75000 0.75000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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