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Sr3Ho(SiNi2)4

Alexandria ALEX

Alex-ID: agm063398818 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Ho(SiNi2)4
Alex-ID
agm063398818
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
287.61
ų
Cell a
20.5772
Å
Cell b
20.5772
Å
Cell c
20.5772
Å
α angle
11.24
°
β angle
11.24
°
γ angle
11.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ho(SiNi2)4
Sr
3.00 · 18.8%
Ho
1.00 · 6.3%
Si
4.00 · 25.0%
Ni
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.5329
eV/atom
Corrected total energy
-86.1359
eV
Raw total energy
-86.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5641
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_18_spg12

Decomposition

Sr2SiNi2 HoSiNi4 Ho(SiNi)2 SrSiNi2

Computed at

2025-03-08 18:44:12.598541

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: agm063398818).

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 agm063398818
data_agm063398818
_cell_length_a     20.57718
_cell_length_b     20.57718
_cell_length_c     20.57718
_cell_angle_alpha  11.24028
_cell_angle_beta   11.24028
_cell_angle_gamma  11.24028
_cell_volume       287.61356
_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
  Sr1 Sr 0.75275 0.75275 0.75275 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.24725 0.24725 0.24725 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.62370 0.62370 0.62370 1.00000
  Si2 Si 0.37630 0.37630 0.37630 1.00000
  Si3 Si 0.87062 0.87062 0.87062 1.00000
  Si4 Si 0.12938 0.12938 0.12938 1.00000
  Ni1 Ni 0.95129 0.95129 0.95129 1.00000
  Ni2 Ni 0.70395 0.70395 0.70395 1.00000
  Ni3 Ni 0.19736 0.19736 0.19736 1.00000
  Ni4 Ni 0.45552 0.45552 0.45552 1.00000
  Ni5 Ni 0.54448 0.54448 0.54448 1.00000
  Ni6 Ni 0.29605 0.29605 0.29605 1.00000
  Ni7 Ni 0.80264 0.80264 0.80264 1.00000
  Ni8 Ni 0.04871 0.04871 0.04871 1.00000
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