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Ca3(Zn2Sn)2

Alexandria ALEX

Alex-ID: agm005604600 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(Zn2Sn)2
Alex-ID
agm005604600
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.84
ų
Cell a
4.6321
Å
Cell b
5.9412
Å
Cell c
8.9871
Å
α angle
110.38
°
β angle
90.00
°
γ angle
112.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Zn2Sn)2
Ca
3.00 · 33.3%
Zn
4.00 · 44.4%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.4273
eV/atom
Corrected total energy
-22.9701
eV
Raw total energy
-22.9701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
3.3580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Ca3Zn11 Ca2Sn CaZnSn

Computed at

2023-06-26 19:38:19.540826

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: agm005604600).

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 agm005604600
data_agm005604600
_cell_length_a     4.63208
_cell_length_b     5.94124
_cell_length_c     8.98710
_cell_angle_alpha  110.38339
_cell_angle_beta   90.00000
_cell_angle_gamma  112.94359
_cell_volume       210.84240
_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 0.66010 0.32020 0.67432 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.33990 0.67980 0.32568 1.00000
  Zn1 Zn 0.71851 0.43702 0.03929 1.00000
  Zn2 Zn 0.28149 0.56298 0.96071 1.00000
  Zn3 Zn 0.92449 0.84898 0.57991 1.00000
  Zn4 Zn 0.07551 0.15102 0.42009 1.00000
  Sn1 Sn 0.62068 0.24137 0.28220 1.00000
  Sn2 Sn 0.37932 0.75863 0.71780 1.00000
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