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Ca2Ni3Sn5

Alexandria ALEX

Alex-ID: agm005608750 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca2Ni3Sn5
Alex-ID
agm005608750
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
415.51
ų
Cell a
4.3908
Å
Cell b
7.2121
Å
Cell c
13.3036
Å
α angle
90.00
°
β angle
99.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ni3Sn5
Ca
4.00 · 20.0%
Ni
6.00 · 30.0%
Sn
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.4170
eV/atom
Corrected total energy
-91.0805
eV
Raw total energy
-91.0805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
7.5451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_16_spg36

Decomposition

CaNiSn2 Ca7Ni4Sn13 Ni6Sn5

Computed at

2023-06-13 20:44:22.755224

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: agm005608750).

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 agm005608750
data_agm005608750
_cell_length_a     4.39083
_cell_length_b     7.21208
_cell_length_c     13.30363
_cell_angle_alpha  90.00000
_cell_angle_beta   99.49861
_cell_angle_gamma  90.00000
_cell_volume       415.51075
_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 0.47497 0.75353 0.94995 1.00000
  Ca2 Ca 0.17204 0.73406 0.34408 1.00000
  Ca3 Ca 0.82796 0.23406 0.65592 1.00000
  Ca4 Ca 0.52503 0.25353 0.05005 1.00000
  Ni1 Ni 0.77773 0.72727 0.55547 1.00000
  Ni2 Ni 0.60726 0.51170 0.21452 1.00000
  Ni3 Ni 0.05051 0.96807 0.10102 1.00000
  Ni4 Ni 0.22227 0.22727 0.44453 1.00000
  Ni5 Ni 0.94949 0.46807 0.89898 1.00000
  Ni6 Ni 0.39274 0.01170 0.78548 1.00000
  Sn1 Sn 0.40606 0.37528 0.81211 1.00000
  Sn2 Sn 0.28886 0.51782 0.57771 1.00000
  Sn3 Sn 0.71114 0.01782 0.42229 1.00000
  Sn4 Sn 0.12030 0.25198 0.24060 1.00000
  Sn5 Sn 0.29605 0.93788 0.59210 1.00000
  Sn6 Sn 0.95177 0.08722 0.90354 1.00000
  Sn7 Sn 0.70395 0.43788 0.40790 1.00000
  Sn8 Sn 0.87970 0.75198 0.75940 1.00000
  Sn9 Sn 0.04823 0.58722 0.09646 1.00000
  Sn10 Sn 0.59394 0.87528 0.18789 1.00000
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