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Ca2Zn3Sn

Alexandria ALEX

Alex-ID: agm012114597 · Space group: Cm (#8)

Basic Information

Formula
Ca2Zn3Sn
Alex-ID
agm012114597
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
136.97
ų
Cell a
5.9145
Å
Cell b
5.9145
Å
Cell c
7.3936
Å
α angle
51.75
°
β angle
128.25
°
γ angle
134.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn3Sn
Ca
2.00 · 33.3%
Zn
3.00 · 50.0%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.3957
eV/atom
Corrected total energy
-14.2157
eV
Raw total energy
-14.2157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
2.3556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

Ca3Zn11 Ca2Sn CaZnSn

Computed at

2025-04-13 15:16:17

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: agm012114597).

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 agm012114597
data_agm012114597
_cell_length_a     5.91451
_cell_length_b     5.91451
_cell_length_c     7.39360
_cell_angle_alpha  51.74537
_cell_angle_beta   128.25463
_cell_angle_gamma  134.36816
_cell_volume       136.96889
_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 0.53858 0.46142 0.79056 1.00000
  Ca2 Ca 0.46016 0.53984 0.20502 1.00000
  Zn1 Zn 0.82280 0.17720 0.37551 1.00000
  Zn2 Zn 0.85076 0.14924 0.80254 1.00000
  Zn3 Zn 0.16851 0.83149 0.21378 1.00000
  Sn1 Sn 0.15997 0.84003 0.61259 1.00000
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