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Ho10CuSi7

Alexandria ALEX

Alex-ID: agm008294313 · Space group: P-31m (#162)

Basic Information

Formula
Ho10CuSi7
Alex-ID
agm008294313
Elements
3
Sites
18
Space group
P-31m (#162)
Crystal system
trigonal
Volume
409.45
ų
Cell a
8.6353
Å
Cell b
8.6353
Å
Cell c
6.3405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho10CuSi7
Ho
10.00 · 55.6%
Cu
1.00 · 5.6%
Si
7.00 · 38.9%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.6062
eV/atom
Corrected total energy
-98.8180
eV
Raw total energy
-98.8180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C10_12_spg162

Decomposition

Ho5Si3 HoCuSi HoSi

Computed at

2024-04-24 02:05:42.924500

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: agm008294313).

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 agm008294313
data_agm008294313
_cell_length_a     8.63529
_cell_length_b     8.63529
_cell_length_c     6.34047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       409.45492
_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 0.66667 0.33333 0.50000 1.00000
  Ho2 Ho 0.33333 0.66667 0.50000 1.00000
  Ho3 Ho 0.33333 0.66667 0.00000 1.00000
  Ho4 Ho 0.66667 0.33333 0.00000 1.00000
  Ho5 Ho 0.26469 0.26469 0.75880 1.00000
  Ho6 Ho 0.00000 0.73531 0.75880 1.00000
  Ho7 Ho 0.73531 0.00000 0.75880 1.00000
  Ho8 Ho 0.73531 0.73531 0.24120 1.00000
  Ho9 Ho 0.00000 0.26469 0.24120 1.00000
  Ho10 Ho 0.26469 0.00000 0.24120 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.61198 0.61198 0.74970 1.00000
  Si2 Si 0.00000 0.38802 0.74970 1.00000
  Si3 Si 0.38802 0.00000 0.74970 1.00000
  Si4 Si 0.38802 0.38802 0.25030 1.00000
  Si5 Si 0.00000 0.61198 0.25030 1.00000
  Si6 Si 0.61198 0.00000 0.25030 1.00000
  Si7 Si 0.00000 0.00000 0.00000 1.00000
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