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HEAS Data Platform · Materials Science Database

Ca3Ni3Sn8

Alexandria ALEX

Alex-ID: agm005686714 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Ni3Sn8
Alex-ID
agm005686714
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.16
ų
Cell a
5.0255
Å
Cell b
8.7095
Å
Cell c
8.5734
Å
α angle
67.68
°
β angle
72.96
°
γ angle
73.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ni3Sn8
Ca
3.00 · 21.4%
Ni
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.3155
eV/atom
Corrected total energy
-59.7982
eV
Raw total energy
-59.7982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
8.1589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Ca3Ni4Sn13 Ca7Ni4Sn13 Ni6Sn5

Computed at

2023-06-29 10:48:37.831936

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: agm005686714).

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 agm005686714
data_agm005686714
_cell_length_a     5.02551
_cell_length_b     8.70948
_cell_length_c     8.57337
_cell_angle_alpha  67.67656
_cell_angle_beta   72.95704
_cell_angle_gamma  73.23133
_cell_volume       325.15693
_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 0.28523 0.70350 0.72604 1.00000
  Ca2 Ca 0.71477 0.29650 0.27396 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.65462 0.67107 0.01970 1.00000
  Ni3 Ni 0.34538 0.32893 0.98030 1.00000
  Sn1 Sn 0.13896 0.15643 0.56566 1.00000
  Sn2 Sn 0.86104 0.84357 0.43434 1.00000
  Sn3 Sn 0.85144 0.43556 0.86156 1.00000
  Sn4 Sn 0.14856 0.56444 0.13844 1.00000
  Sn5 Sn 0.49940 0.66472 0.33647 1.00000
  Sn6 Sn 0.50060 0.33528 0.66353 1.00000
  Sn7 Sn 0.35093 0.05892 0.23922 1.00000
  Sn8 Sn 0.64907 0.94108 0.76078 1.00000
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