Navigation

HEAS Data Platform · Materials Science Database

CaHo(SiNi)4

Alexandria ALEX

Alex-ID: agm021978235 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaHo(SiNi)4
Alex-ID
agm021978235
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
151.74
ų
Cell a
3.9817
Å
Cell b
3.9817
Å
Cell c
9.5710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo(SiNi)4
Ca
1.00 · 10.0%
Ho
1.00 · 10.0%
Si
4.00 · 40.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.7442
eV/atom
Corrected total energy
-58.8502
eV
Raw total energy
-58.8502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_26_spg123

Decomposition

Ca4Ho(SiNi)10 Ho(SiNi)2

Computed at

2024-12-12 02:39:29

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: agm021978235).

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 agm021978235
data_agm021978235
_cell_length_a     3.98172
_cell_length_b     3.98172
_cell_length_c     9.57096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.73897
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.13114 1.00000
  Si2 Si 0.50000 0.50000 0.62595 1.00000
  Si3 Si 0.50000 0.50000 0.37405 1.00000
  Si4 Si 0.00000 0.00000 0.86886 1.00000
  Ni1 Ni 0.50000 0.00000 0.25277 1.00000
  Ni2 Ni 0.00000 0.50000 0.74723 1.00000
  Ni3 Ni 0.00000 0.50000 0.25277 1.00000
  Ni4 Ni 0.50000 0.00000 0.74723 1.00000
Get direct link