Ca3Ni5Sn6

Alexandria ALEX

Alex-ID: agm005705548 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

Ca3Ni5Sn6

Alex-ID

agm005705548

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

558.68

Å³

Cell a

4.3166

Cell b

9.7278

Cell c

13.3049

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3Ni5Sn6

6.00 · 21.4%

10.00 · 35.7%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0523

eV/atom

Formation energy

-0.3751

eV/atom

Corrected total energy

-128.3881

Raw total energy

-128.3880

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0052

DOS at Fermi level

14.0952

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Ni3Sn2 Ca6Ni2Sn7 Ca3Ni6Sn5

Computed at

2023-06-30 11:19:45.218661

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: agm005705548).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005705548
data_agm005705548
_cell_length_a     4.31659
_cell_length_b     9.72776
_cell_length_c     13.30491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       558.68228
_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 0.24956 0.70318 1.00000
  Ca2 Ca 0.50000 0.75044 0.20318 1.00000
  Ca3 Ca 0.50000 0.75044 0.79682 1.00000
  Ca4 Ca 0.00000 0.26384 0.00000 1.00000
  Ca5 Ca 0.50000 0.73616 0.50000 1.00000
  Ca6 Ca 0.00000 0.24956 0.29682 1.00000
  Ni1 Ni 0.00000 0.54404 0.89010 1.00000
  Ni2 Ni 0.00000 0.86629 0.65687 1.00000
  Ni3 Ni 0.00000 0.78955 0.00000 1.00000
  Ni4 Ni 0.50000 0.45596 0.60990 1.00000
  Ni5 Ni 0.50000 0.21045 0.50000 1.00000
  Ni6 Ni 0.00000 0.54404 0.10990 1.00000
  Ni7 Ni 0.50000 0.45596 0.39010 1.00000
  Ni8 Ni 0.00000 0.86629 0.34313 1.00000
  Ni9 Ni 0.50000 0.13371 0.84313 1.00000
  Ni10 Ni 0.50000 0.13371 0.15687 1.00000
  Sn1 Sn 0.00000 0.98208 0.84092 1.00000
  Sn2 Sn 0.50000 0.01792 0.65908 1.00000
  Sn3 Sn 0.50000 0.40644 0.82379 1.00000
  Sn4 Sn 0.50000 0.60462 0.00000 1.00000
  Sn5 Sn 0.00000 0.39538 0.50000 1.00000
  Sn6 Sn 0.00000 0.59356 0.67621 1.00000
  Sn7 Sn 0.00000 0.59356 0.32379 1.00000
  Sn8 Sn 0.50000 0.96733 0.00000 1.00000
  Sn9 Sn 0.00000 0.98208 0.15908 1.00000
  Sn10 Sn 0.50000 0.40644 0.17621 1.00000
  Sn11 Sn 0.00000 0.03267 0.50000 1.00000
  Sn12 Sn 0.50000 0.01792 0.34092 1.00000

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