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Ca2Sc(SiNi)2

Alexandria ALEX

Alex-ID: agm024347603 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca2Sc(SiNi)2
Alex-ID
agm024347603
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.80
ų
Cell a
10.4608
Å
Cell b
10.4608
Å
Cell c
10.4608
Å
α angle
22.80
°
β angle
22.80
°
γ angle
22.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sc(SiNi)2
Ca
2.00 · 28.6%
Sc
1.00 · 14.3%
Si
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.6253
eV/atom
Corrected total energy
-37.1266
eV
Raw total energy
-37.1266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Ca2Si ScSiNi Sc6Si7Ni16 Ca

Computed at

2025-04-19 05:11:45

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: agm024347603).

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 agm024347603
data_agm024347603
_cell_length_a     10.46077
_cell_length_b     10.46077
_cell_length_c     10.46077
_cell_angle_alpha  22.79736
_cell_angle_beta   22.79736
_cell_angle_gamma  22.79736
_cell_volume       150.79743
_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 0.89066 0.89066 0.89066 1.00000
  Ca2 Ca 0.10934 0.10934 0.10934 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.28674 0.28674 0.28674 1.00000
  Si2 Si 0.71326 0.71326 0.71326 1.00000
  Ni1 Ni 0.37515 0.37515 0.37515 1.00000
  Ni2 Ni 0.62485 0.62485 0.62485 1.00000
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