Navigation

HEAS Data Platform · Materials Science Database

Ca2NiSn2

Alexandria ALEX

Alex-ID: agm003391017 · Space group: C2/m (#12)

Basic Information

Formula
Ca2NiSn2
Alex-ID
agm003391017
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.68
ų
Cell a
4.5743
Å
Cell b
6.0445
Å
Cell c
10.0672
Å
α angle
87.34
°
β angle
76.87
°
γ angle
67.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NiSn2
Ca
4.00 · 40.0%
Ni
2.00 · 20.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5595
eV/atom
Corrected total energy
-41.1825
eV
Raw total energy
-41.1825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
5.9103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1402_spg12

Decomposition

Ca2NiSn2

Computed at

2022-02-19 16:04:07.131246

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: agm003391017).

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 agm003391017
data_agm003391017
_cell_length_a     4.57433
_cell_length_b     6.04449
_cell_length_c     10.06719
_cell_angle_alpha  87.34301
_cell_angle_beta   76.86831
_cell_angle_gamma  67.76611
_cell_volume       250.67604
_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 0.66654 0.33300 0.33392 1.00000
  Ca2 Ca 0.92376 0.26237 0.89012 1.00000
  Ca3 Ca 0.33346 0.66700 0.66608 1.00000
  Ca4 Ca 0.07624 0.73763 0.10988 1.00000
  Ni1 Ni 0.62850 0.09251 0.65048 1.00000
  Ni2 Ni 0.37150 0.90749 0.34952 1.00000
  Sn1 Sn 0.10233 0.23436 0.56098 1.00000
  Sn2 Sn 0.64091 0.84581 0.87236 1.00000
  Sn3 Sn 0.89767 0.76564 0.43902 1.00000
  Sn4 Sn 0.35909 0.15419 0.12764 1.00000
Get direct link