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Ca4ZnSi2

Alexandria ALEX

Alex-ID: agm096598554 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ca4ZnSi2
Alex-ID
agm096598554
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
208.69
ų
Cell a
5.1621
Å
Cell b
4.8118
Å
Cell c
8.4022
Å
α angle
90.00
°
β angle
90.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4ZnSi2
Ca
4.00 · 57.1%
Zn
1.00 · 14.3%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2202
eV/atom
Formation energy
-0.2191
eV/atom
Corrected total energy
-21.6665
eV
Raw total energy
-21.6665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
4.5353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Ca5Si3 Ca2Si CaZn2

Computed at

2025-04-11 12:33:13

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: agm096598554).

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 agm096598554
data_agm096598554
_cell_length_a     5.16210
_cell_length_b     4.81178
_cell_length_c     8.40219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.54617
_cell_angle_gamma  90.00000
_cell_volume       208.69168
_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 0.72622 0.50000 0.67579 1.00000
  Ca2 Ca 0.72767 0.00000 0.16038 1.00000
  Ca3 Ca 0.27233 0.00000 0.83962 1.00000
  Ca4 Ca 0.27378 0.50000 0.32421 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
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