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Ca3(ZnAs2)2

Alexandria ALEX

Alex-ID: agm005687577 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(ZnAs2)2
Alex-ID
agm005687577
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.80
ų
Cell a
4.1919
Å
Cell b
6.7975
Å
Cell c
8.0326
Å
α angle
111.90
°
β angle
105.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(ZnAs2)2
Ca
3.00 · 33.3%
Zn
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.8395
eV/atom
Corrected total energy
-34.7166
eV
Raw total energy
-34.7166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2104
eV
DOS at Fermi level
1.2823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_599_spg12

Decomposition

Ca2ZnAs2 Ca2As3 Ca(ZnAs)2

Computed at

2023-06-26 19:18:34.262285

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: agm005687577).

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 agm005687577
data_agm005687577
_cell_length_a     4.19189
_cell_length_b     6.79751
_cell_length_c     8.03259
_cell_angle_alpha  111.90343
_cell_angle_beta   105.11879
_cell_angle_gamma  89.99696
_cell_volume       203.79911
_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 0.14095 0.57836 0.28182 1.00000
  Ca2 Ca 0.85905 0.42164 0.71818 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67184 0.97371 0.34312 1.00000
  Zn2 Zn 0.32816 0.02629 0.65688 1.00000
  As1 As 0.50273 0.68794 0.00538 1.00000
  As2 As 0.20778 0.20853 0.41518 1.00000
  As3 As 0.49727 0.31206 0.99462 1.00000
  As4 As 0.79222 0.79147 0.58482 1.00000
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