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Er10Si6H

Alexandria ALEX

Alex-ID: agm073028035 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Er10Si6H
Alex-ID
agm073028035
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
376.66
ų
Cell a
8.3635
Å
Cell b
8.3635
Å
Cell c
6.2179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er10Si6H
Er
10.00 · 58.8%
Si
6.00 · 35.3%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7234
eV/atom
Corrected total energy
-93.7044
eV
Raw total energy
-93.7044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8220
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C10_1_spg162

Decomposition

Er10Si6H

Computed at

2024-10-29 03:31:24

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: agm073028035).

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 agm073028035
data_agm073028035
_cell_length_a     8.36354
_cell_length_b     8.36354
_cell_length_c     6.21790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       376.66489
_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
  Er1 Er 0.00000 0.24657 0.74704 1.00000
  Er2 Er 0.00000 0.75343 0.25296 1.00000
  Er3 Er 0.75343 0.75343 0.74704 1.00000
  Er4 Er 0.24657 0.24657 0.25296 1.00000
  Er5 Er 0.24657 0.00000 0.74704 1.00000
  Er6 Er 0.75343 0.00000 0.25296 1.00000
  Er7 Er 0.33333 0.66667 0.00000 1.00000
  Er8 Er 0.66667 0.33333 0.00000 1.00000
  Er9 Er 0.33333 0.66667 0.50000 1.00000
  Er10 Er 0.66667 0.33333 0.50000 1.00000
  Si1 Si 0.00000 0.39176 0.25086 1.00000
  Si2 Si 0.00000 0.60824 0.74914 1.00000
  Si3 Si 0.60824 0.60824 0.25086 1.00000
  Si4 Si 0.39176 0.39176 0.74914 1.00000
  Si5 Si 0.39176 0.00000 0.25086 1.00000
  Si6 Si 0.60824 0.00000 0.74914 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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