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CaZn3Si

Alexandria ALEX

Alex-ID: agm005806685 · Space group: Imma (#74)

Basic Information

Formula
CaZn3Si
Alex-ID
agm005806685
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
187.58
ų
Cell a
4.0417
Å
Cell b
4.1607
Å
Cell c
11.5386
Å
α angle
79.25
°
β angle
79.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn3Si
Ca
2.00 · 20.0%
Zn
6.00 · 60.0%
Si
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.2219
eV/atom
Corrected total energy
-24.7387
eV
Raw total energy
-24.7387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
3.0579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5559_spg74

Decomposition

CaZn3Si

Computed at

2023-07-05 19:34:13.646417

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: agm005806685).

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 agm005806685
data_agm005806685
_cell_length_a     4.04172
_cell_length_b     4.16073
_cell_length_c     11.53865
_cell_angle_alpha  79.25294
_cell_angle_beta   79.91328
_cell_angle_gamma  90.00000
_cell_volume       187.58306
_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 0.59015 0.34252 0.81970 1.00000
  Ca2 Ca 0.40985 0.65748 0.18030 1.00000
  Zn1 Zn 0.02932 0.78098 0.94136 1.00000
  Zn2 Zn 0.97068 0.21902 0.05864 1.00000
  Zn3 Zn 0.29527 0.04084 0.40946 1.00000
  Zn4 Zn 0.70473 0.95916 0.59054 1.00000
  Zn5 Zn 0.20880 0.46297 0.58239 1.00000
  Zn6 Zn 0.79120 0.53703 0.41761 1.00000
  Si1 Si 0.86050 0.10582 0.27899 1.00000
  Si2 Si 0.13950 0.89418 0.72101 1.00000
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