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Ca3Zn7Sn4

Alexandria ALEX

Alex-ID: agm009100486 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Zn7Sn4
Alex-ID
agm009100486
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.24
ų
Cell a
8.6118
Å
Cell b
8.6118
Å
Cell c
10.0481
Å
α angle
53.90
°
β angle
53.90
°
γ angle
30.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zn7Sn4
Ca
3.00 · 21.4%
Zn
7.00 · 50.0%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.3054
eV/atom
Corrected total energy
-35.2410
eV
Raw total energy
-35.2410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
3.8200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

CaZn11 CaSn3 CaZnSn

Computed at

2024-05-11 00:14:47.959501

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: agm009100486).

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 agm009100486
data_agm009100486
_cell_length_a     8.61175
_cell_length_b     8.61175
_cell_length_c     10.04813
_cell_angle_alpha  53.90152
_cell_angle_beta   53.90152
_cell_angle_gamma  30.82542
_cell_volume       302.24183
_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 0.29588 0.29588 0.21236 1.00000
  Ca2 Ca 0.70412 0.70412 0.78764 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.35850 0.35850 0.77374 1.00000
  Zn2 Zn 0.50154 0.50154 0.16082 1.00000
  Zn3 Zn 0.86735 0.86735 0.33591 1.00000
  Zn4 Zn 0.64150 0.64150 0.22626 1.00000
  Zn5 Zn 0.13265 0.13265 0.66409 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.49846 0.49846 0.83918 1.00000
  Sn1 Sn 0.65101 0.65101 0.48865 1.00000
  Sn2 Sn 0.34899 0.34899 0.51135 1.00000
  Sn3 Sn 0.85291 0.85291 0.92903 1.00000
  Sn4 Sn 0.14709 0.14709 0.07097 1.00000
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