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Ho6Tl3Cu2Os

Alexandria ALEX

Alex-ID: agm042482956 · Space group: C2/m (#12)

Basic Information

Formula
Ho6Tl3Cu2Os
Alex-ID
agm042482956
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.77
ų
Cell a
7.8565
Å
Cell b
7.8565
Å
Cell c
9.1777
Å
α angle
59.13
°
β angle
59.13
°
γ angle
36.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tl3Cu2Os
Ho
6.00 · 50.0%
Tl
3.00 · 25.0%
Cu
2.00 · 16.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3280
eV/atom
Corrected total energy
-58.0552
eV
Raw total energy
-58.0552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Ho6Tl3Cu2Os

Computed at

2024-11-01 17:52:49.968177

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: agm042482956).

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 agm042482956
data_agm042482956
_cell_length_a     7.85655
_cell_length_b     7.85655
_cell_length_c     9.17773
_cell_angle_alpha  59.13116
_cell_angle_beta   59.13116
_cell_angle_gamma  36.84846
_cell_volume       285.76516
_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 0.56912 0.56912 0.78991 1.00000
  Ho2 Ho 0.76824 0.76824 0.21385 1.00000
  Ho3 Ho 0.43088 0.43088 0.21009 1.00000
  Ho4 Ho 0.91210 0.91210 0.78362 1.00000
  Ho5 Ho 0.23176 0.23176 0.78615 1.00000
  Ho6 Ho 0.08790 0.08790 0.21638 1.00000
  Tl1 Tl 0.82937 0.82937 0.51227 1.00000
  Tl2 Tl 0.17063 0.17063 0.48773 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.67875 0.67875 0.99755 1.00000
  Cu2 Cu 0.32125 0.32125 0.00245 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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