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Ho6SbTe2As3

Alexandria ALEX

Alex-ID: agm033126684 · Space group: C2/m (#12)

Basic Information

Formula
Ho6SbTe2As3
Alex-ID
agm033126684
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.89
ų
Cell a
9.4799
Å
Cell b
9.4799
Å
Cell c
8.5102
Å
α angle
76.06
°
β angle
103.94
°
γ angle
154.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6SbTe2As3
Ho
6.00 · 50.0%
Sb
1.00 · 8.3%
Te
2.00 · 16.7%
As
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.4298
eV/atom
Corrected total energy
-68.9825
eV
Raw total energy
-68.9824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
3.0878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

Ho6Sb5Te Ho4TeAs3 Ho2TeAs

Computed at

2025-01-14 06:47:27

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: agm033126684).

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 agm033126684
data_agm033126684
_cell_length_a     9.47992
_cell_length_b     9.47992
_cell_length_c     8.51022
_cell_angle_alpha  76.05809
_cell_angle_beta   103.94191
_cell_angle_gamma  154.42753
_cell_volume       319.89481
_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 0.32958 0.67042 0.43396 1.00000
  Ho2 Ho 0.65939 0.34061 0.10104 1.00000
  Ho3 Ho 0.67042 0.32958 0.56604 1.00000
  Ho4 Ho 0.99380 0.00620 0.75849 1.00000
  Ho5 Ho 0.00620 0.99380 0.24151 1.00000
  Ho6 Ho 0.34061 0.65939 0.89896 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.83240 0.16760 0.16411 1.00000
  Te2 Te 0.16760 0.83240 0.83589 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83213 0.16787 0.66640 1.00000
  As3 As 0.16787 0.83213 0.33360 1.00000
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