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HEAS Data Platform · Materials Science Database

Ca6Si19Ni30

Alexandria ALEX

Alex-ID: agm009570909 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ca6Si19Ni30
Alex-ID
agm009570909
Elements
3
Sites
55
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
724.26
ų
Cell a
14.9970
Å
Cell b
14.9970
Å
Cell c
3.7184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Si19Ni30
Ca
6.00 · 10.9%
Si
19.00 · 34.5%
Ni
30.00 · 54.5%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.5977
eV/atom
Corrected total energy
-321.4410
eV
Raw total energy
-321.4410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0651
eV
DOS at Fermi level
28.6226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B19C30_0_spg143

Decomposition

Ca(Si2Ni3)2 CaSi3Ni5 Ca(SiNi)2

Computed at

2024-11-28 07:26:02.129695

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: agm009570909).

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 agm009570909
data_agm009570909
_cell_length_a     14.99699
_cell_length_b     14.99699
_cell_length_c     3.71840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       724.26054
_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 0.72871 0.96242 0.00000 1.00000
  Ca2 Ca 0.23371 0.27129 0.00000 1.00000
  Ca3 Ca 0.03758 0.76629 0.00000 1.00000
  Ca4 Ca 0.93984 0.37111 0.50000 1.00000
  Ca5 Ca 0.43128 0.06016 0.50000 1.00000
  Ca6 Ca 0.62889 0.56872 0.50000 1.00000
  Si1 Si 0.44645 0.91643 0.00000 1.00000
  Si2 Si 0.46998 0.55355 0.00000 1.00000
  Si3 Si 0.08357 0.53002 0.00000 1.00000
  Si4 Si 0.21003 0.41085 0.50000 1.00000
  Si5 Si 0.20082 0.78997 0.50000 1.00000
  Si6 Si 0.58915 0.79918 0.50000 1.00000
  Si7 Si 0.57017 0.22199 0.00000 1.00000
  Si8 Si 0.65182 0.42983 0.00000 1.00000
  Si9 Si 0.77801 0.34818 0.00000 1.00000
  Si10 Si 0.09634 0.11026 0.50000 1.00000
  Si11 Si 0.01393 0.90366 0.50000 1.00000
  Si12 Si 0.88974 0.98607 0.50000 1.00000
  Si13 Si 0.95988 0.23125 0.00000 1.00000
  Si14 Si 0.27137 0.04012 0.00000 1.00000
  Si15 Si 0.76875 0.72863 0.00000 1.00000
  Si16 Si 0.70026 0.09782 0.50000 1.00000
  Si17 Si 0.39756 0.29974 0.50000 1.00000
  Si18 Si 0.90218 0.60244 0.50000 1.00000
  Si19 Si 0.33333 0.66667 0.00000 1.00000
  Ni1 Ni 0.59704 0.08057 0.00000 1.00000
  Ni2 Ni 0.48353 0.40296 0.00000 1.00000
  Ni3 Ni 0.91943 0.51647 0.00000 1.00000
  Ni4 Ni 0.06330 0.24638 0.50000 1.00000
  Ni5 Ni 0.18308 0.93670 0.50000 1.00000
  Ni6 Ni 0.75362 0.81692 0.50000 1.00000
  Ni7 Ni 0.79087 0.19963 0.00000 1.00000
  Ni8 Ni 0.40876 0.20913 0.00000 1.00000
  Ni9 Ni 0.80037 0.59124 0.00000 1.00000
  Ni10 Ni 0.86945 0.13075 0.50000 1.00000
  Ni11 Ni 0.26130 0.13055 0.50000 1.00000
  Ni12 Ni 0.86925 0.73870 0.50000 1.00000
  Ni13 Ni 0.60970 0.71788 0.00000 1.00000
  Ni14 Ni 0.10818 0.39030 0.00000 1.00000
  Ni15 Ni 0.28212 0.89182 0.00000 1.00000
  Ni16 Ni 0.06327 0.61449 0.50000 1.00000
  Ni17 Ni 0.55122 0.93673 0.50000 1.00000
  Ni18 Ni 0.38551 0.44878 0.50000 1.00000
  Ni19 Ni 0.49491 0.79576 0.00000 1.00000
  Ni20 Ni 0.30085 0.50509 0.00000 1.00000
  Ni21 Ni 0.20424 0.69915 0.00000 1.00000
  Ni22 Ni 0.21299 0.56924 0.50000 1.00000
  Ni23 Ni 0.35626 0.78701 0.50000 1.00000
  Ni24 Ni 0.43076 0.64374 0.50000 1.00000
  Ni25 Ni 0.90806 0.89425 0.00000 1.00000
  Ni26 Ni 0.98619 0.09194 0.00000 1.00000
  Ni27 Ni 0.10575 0.01381 0.00000 1.00000
  Ni28 Ni 0.75910 0.43939 0.50000 1.00000
  Ni29 Ni 0.68028 0.24090 0.50000 1.00000
  Ni30 Ni 0.56061 0.31972 0.50000 1.00000
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