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Ho6GeSb2Te3

Alexandria ALEX

Alex-ID: agm044470253 · Space group: C2/m (#12)

Basic Information

Formula
Ho6GeSb2Te3
Alex-ID
agm044470253
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.85
ų
Cell a
7.4917
Å
Cell b
7.4917
Å
Cell c
7.5011
Å
α angle
80.45
°
β angle
99.55
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6GeSb2Te3
Ho
6.00 · 50.0%
Ge
1.00 · 8.3%
Sb
2.00 · 16.7%
Te
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.2312
eV/atom
Corrected total energy
-64.5328
eV
Raw total energy
-64.5328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.3316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ho3Sb2Te Ho3GeTe2

Computed at

2024-12-27 09:29:36

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: agm044470253).

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 agm044470253
data_agm044470253
_cell_length_a     7.49169
_cell_length_b     7.49169
_cell_length_c     7.50109
_cell_angle_alpha  80.45065
_cell_angle_beta   99.54935
_cell_angle_gamma  59.97824
_cell_volume       343.85482
_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 0.39274 0.92428 0.22894 1.00000
  Ho2 Ho 0.23852 0.76148 0.76659 1.00000
  Ho3 Ho 0.60726 0.07572 0.77106 1.00000
  Ho4 Ho 0.07572 0.60726 0.22894 1.00000
  Ho5 Ho 0.76148 0.23852 0.23341 1.00000
  Ho6 Ho 0.92428 0.39274 0.77106 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33441 0.33441 0.00000 1.00000
  Sb2 Sb 0.66559 0.66559 0.00000 1.00000
  Te1 Te 0.17202 0.17202 0.50000 1.00000
  Te2 Te 0.82798 0.82798 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
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