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Ho10Sn6H

Alexandria ALEX

Alex-ID: agm073033698 · Space group: P-31m (#162)

Basic Information

Formula
Ho10Sn6H
Alex-ID
agm073033698
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
445.29
ų
Cell a
8.9220
Å
Cell b
8.9220
Å
Cell c
6.4593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho10Sn6H
Ho
10.00 · 58.8%
Sn
6.00 · 35.3%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7272
eV/atom
Corrected total energy
-85.4045
eV
Raw total energy
-85.4045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C10_23_spg162

Decomposition

Ho10Sn6H

Computed at

2024-10-29 03:42:04

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: agm073033698).

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 agm073033698
data_agm073033698
_cell_length_a     8.92203
_cell_length_b     8.92203
_cell_length_c     6.45928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       445.28909
_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 0.00000 0.24191 0.74807 1.00000
  Ho2 Ho 0.00000 0.75809 0.25193 1.00000
  Ho3 Ho 0.75809 0.75809 0.74807 1.00000
  Ho4 Ho 0.24191 0.24191 0.25193 1.00000
  Ho5 Ho 0.24191 0.00000 0.74807 1.00000
  Ho6 Ho 0.75809 0.00000 0.25193 1.00000
  Ho7 Ho 0.33333 0.66667 0.00000 1.00000
  Ho8 Ho 0.66667 0.33333 0.00000 1.00000
  Ho9 Ho 0.33333 0.66667 0.50000 1.00000
  Ho10 Ho 0.66667 0.33333 0.50000 1.00000
  Sn1 Sn 0.00000 0.39250 0.25033 1.00000
  Sn2 Sn 0.00000 0.60750 0.74967 1.00000
  Sn3 Sn 0.60750 0.60750 0.25033 1.00000
  Sn4 Sn 0.39250 0.39250 0.74967 1.00000
  Sn5 Sn 0.39250 0.00000 0.25033 1.00000
  Sn6 Sn 0.60750 0.00000 0.74967 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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