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Ho6Te3Pb2Se

Alexandria ALEX

Alex-ID: agm004604253 · Space group: C2/m (#12)

Basic Information

Formula
Ho6Te3Pb2Se
Alex-ID
agm004604253
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.45
ų
Cell a
4.3386
Å
Cell b
8.6900
Å
Cell c
9.6978
Å
α angle
103.20
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Te3Pb2Se
Ho
6.00 · 50.0%
Te
3.00 · 25.0%
Pb
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-1.1065
eV/atom
Corrected total energy
-61.0819
eV
Raw total energy
-61.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
4.2998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ho5Pb3Se Ho3Te4 Ho2TeSe

Computed at

2022-06-29 15:35:34.132046

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: agm004604253).

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 agm004604253
data_agm004604253
_cell_length_a     4.33861
_cell_length_b     8.69004
_cell_length_c     9.69785
_cell_angle_alpha  103.20260
_cell_angle_beta   102.92583
_cell_angle_gamma  90.00000
_cell_volume       346.44766
_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 0.34063 0.91614 0.68125 1.00000
  Ho2 Ho 0.66766 0.57557 0.33532 1.00000
  Ho3 Ho 0.65937 0.08386 0.31875 1.00000
  Ho4 Ho 0.00216 0.23176 0.00433 1.00000
  Ho5 Ho 0.99784 0.76824 0.99567 1.00000
  Ho6 Ho 0.33234 0.42443 0.66468 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83293 0.16678 0.66586 1.00000
  Te3 Te 0.16707 0.83322 0.33414 1.00000
  Pb1 Pb 0.83388 0.67044 0.66775 1.00000
  Pb2 Pb 0.16612 0.32956 0.33225 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
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