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Ho3Tl2Cu5Se8

Alexandria ALEX

Alex-ID: agm009500906 · Space group: Cm (#8)

Basic Information

Formula
Ho3Tl2Cu5Se8
Alex-ID
agm009500906
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
413.14
ų
Cell a
7.4966
Å
Cell b
7.4966
Å
Cell c
14.9749
Å
α angle
69.66
°
β angle
69.66
°
γ angle
31.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tl2Cu5Se8
Ho
3.00 · 16.7%
Tl
2.00 · 11.1%
Cu
5.00 · 27.8%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.9031
eV/atom
Corrected total energy
-83.4486
eV
Raw total energy
-83.4486
eV

Electronic Structure

Indirect band gap
0.9255
eV
Direct band gap
1.1927
eV
DOS at Fermi level
-0.0113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D8_1_spg8

Decomposition

Cu3Se2 Ho2TlCuSe4 HoTlSe2 Cu

Computed at

2024-04-21 18:57:15.023040

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: agm009500906).

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 agm009500906
data_agm009500906
_cell_length_a     7.49664
_cell_length_b     7.49664
_cell_length_c     14.97490
_cell_angle_alpha  69.66441
_cell_angle_beta   69.66441
_cell_angle_gamma  31.76783
_cell_volume       413.14309
_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 0.96346 0.96346 0.40628 1.00000
  Ho2 Ho 0.66595 0.66595 0.17465 1.00000
  Ho3 Ho 0.80379 0.80379 0.78747 1.00000
  Tl1 Tl 0.99415 0.99415 0.99701 1.00000
  Tl2 Tl 0.63685 0.63685 0.58727 1.00000
  Cu1 Cu 0.27296 0.27296 0.98195 1.00000
  Cu2 Cu 0.35123 0.35123 0.59454 1.00000
  Cu3 Cu 0.01753 0.01753 0.78603 1.00000
  Cu4 Cu 0.21639 0.21639 0.32203 1.00000
  Cu5 Cu 0.41270 0.41270 0.25774 1.00000
  Se1 Se 0.42469 0.42469 0.83617 1.00000
  Se2 Se 0.67825 0.67825 0.98338 1.00000
  Se3 Se 0.31081 0.31081 0.14568 1.00000
  Se4 Se 0.19504 0.19504 0.73966 1.00000
  Se5 Se 0.94640 0.94640 0.59926 1.00000
  Se6 Se 0.31862 0.31862 0.43361 1.00000
  Se7 Se 0.61606 0.61606 0.37684 1.00000
  Se8 Se 0.01304 0.01304 0.20391 1.00000
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