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Ca(SiNi3)3

Alexandria ALEX

Alex-ID: agm006014607 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca(SiNi3)3
Alex-ID
agm006014607
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.98
ų
Cell a
4.7834
Å
Cell b
6.1015
Å
Cell c
6.2815
Å
α angle
82.06
°
β angle
67.62
°
γ angle
68.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SiNi3)3
Ca
1.00 · 7.7%
Si
3.00 · 23.1%
Ni
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.3976
eV/atom
Corrected total energy
-75.4953
eV
Raw total energy
-75.4953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
7.7645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Ca5Si8Ni17 SiNi3 CaSi2Ni9

Computed at

2023-08-10 08:27:17.126508

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: agm006014607).

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 agm006014607
data_agm006014607
_cell_length_a     4.78345
_cell_length_b     6.10145
_cell_length_c     6.28146
_cell_angle_alpha  82.06134
_cell_angle_beta   67.61930
_cell_angle_gamma  68.73202
_cell_volume       157.97568
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.71722 0.77515 0.77117 1.00000
  Ni2 Ni 0.28278 0.22485 0.22883 1.00000
  Ni3 Ni 0.51160 0.22485 0.77117 1.00000
  Ni4 Ni 0.48840 0.77515 0.22883 1.00000
  Ni5 Ni 0.66386 0.34287 0.35591 1.00000
  Ni6 Ni 0.33614 0.65713 0.64409 1.00000
  Ni7 Ni 0.98022 0.65713 0.35591 1.00000
  Ni8 Ni 0.01978 0.34287 0.64409 1.00000
  Ni9 Ni 0.00000 0.50000 0.00000 1.00000
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