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Ca2Si7Ni12

Alexandria ALEX

Alex-ID: agm005661395 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ca2Si7Ni12
Alex-ID
agm005661395
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
272.07
ų
Cell a
3.6553
Å
Cell b
9.2707
Å
Cell c
9.2707
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Si7Ni12
Ca
2.00 · 9.5%
Si
7.00 · 33.3%
Ni
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.5792
eV/atom
Corrected total energy
-123.5353
eV
Raw total energy
-123.5353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
13.2887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

CaSi3Ni5 SiNi2

Computed at

2023-06-21 09:00:23.181696

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: agm005661395).

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 agm005661395
data_agm005661395
_cell_length_a     3.65525
_cell_length_b     9.27070
_cell_length_c     9.27070
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.06504
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.66667 0.33333 1.00000
  Si1 Si 0.00000 0.33333 0.66667 1.00000
  Si2 Si 0.00000 0.05532 0.78333 1.00000
  Si3 Si 0.00000 0.72801 0.94468 1.00000
  Si4 Si 0.00000 0.21667 0.27199 1.00000
  Si5 Si 0.50000 0.63155 0.56299 1.00000
  Si6 Si 0.50000 0.93144 0.36845 1.00000
  Si7 Si 0.50000 0.43701 0.06856 1.00000
  Ni1 Ni 0.50000 0.90769 0.61523 1.00000
  Ni2 Ni 0.50000 0.70753 0.09231 1.00000
  Ni3 Ni 0.50000 0.38477 0.29247 1.00000
  Ni4 Ni 0.50000 0.23959 0.78195 1.00000
  Ni5 Ni 0.50000 0.54236 0.76041 1.00000
  Ni6 Ni 0.50000 0.21805 0.45764 1.00000
  Ni7 Ni 0.00000 0.05635 0.53788 1.00000
  Ni8 Ni 0.00000 0.48153 0.94365 1.00000
  Ni9 Ni 0.00000 0.46212 0.51847 1.00000
  Ni10 Ni 0.00000 0.77619 0.72149 1.00000
  Ni11 Ni 0.00000 0.94530 0.22381 1.00000
  Ni12 Ni 0.00000 0.27851 0.05470 1.00000
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