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Ho(Si2Pt3)2

Alexandria ALEX

Alex-ID: agm003661369 · Space group: I-42m (#121)

Basic Information

Formula
Ho(Si2Pt3)2
Alex-ID
agm003661369
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
191.85
ų
Cell a
6.3820
Å
Cell b
6.3820
Å
Cell c
6.3820
Å
α angle
95.77
°
β angle
116.73
°
γ angle
116.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Si2Pt3)2
Ho
1.00 · 9.1%
Si
4.00 · 36.4%
Pt
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
-0.6897
eV/atom
Corrected total energy
-70.3851
eV
Raw total energy
-70.3851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ho4Si9Pt13 SiPt SiPt2

Computed at

2022-04-08 13:04:54.285706

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: agm003661369).

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 agm003661369
data_agm003661369
_cell_length_a     6.38201
_cell_length_b     6.38201
_cell_length_c     6.38201
_cell_angle_alpha  95.76994
_cell_angle_beta   116.72655
_cell_angle_gamma  116.72655
_cell_volume       191.84624
_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 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.14598 0.55811 1.00000
  Si2 Si 0.58786 0.44189 0.44189 1.00000
  Si3 Si 0.00000 0.55811 0.14598 1.00000
  Si4 Si 0.41214 0.85402 0.85402 1.00000
  Pt1 Pt 0.00000 0.78836 0.48469 1.00000
  Pt2 Pt 0.00000 0.48469 0.78836 1.00000
  Pt3 Pt 0.69633 0.21164 0.21164 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.30367 0.51531 0.51531 1.00000
  Pt6 Pt 0.50000 0.50000 0.00000 1.00000
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