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Zn2Si2AsP3

Alexandria ALEX

Alex-ID: agm005240228 · Space group: C2 (#5)

Basic Information

Formula
Zn2Si2AsP3
Alex-ID
agm005240228
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
160.13
ų
Cell a
6.5748
Å
Cell b
6.5748
Å
Cell c
5.4939
Å
α angle
65.63
°
β angle
65.63
°
γ angle
49.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Si2AsP3
Zn
2.00 · 25.0%
Si
2.00 · 25.0%
As
1.00 · 12.5%
P
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.2767
eV/atom
Corrected total energy
-36.4952
eV
Raw total energy
-36.4952
eV

Electronic Structure

Indirect band gap
1.2831
eV
Direct band gap
1.2831
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_37_spg5

Decomposition

ZnSiAs2 ZnSiP2

Computed at

2023-04-21 02:13:18.775526

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: agm005240228).

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 agm005240228
data_agm005240228
_cell_length_a     6.57482
_cell_length_b     6.57482
_cell_length_c     5.49390
_cell_angle_alpha  65.62889
_cell_angle_beta   65.62889
_cell_angle_gamma  49.16907
_cell_volume       160.13001
_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
  Zn1 Zn 0.75381 0.98811 0.37015 1.00000
  Zn2 Zn 0.01189 0.24619 0.62985 1.00000
  Si1 Si 0.24107 0.50490 0.88295 1.00000
  Si2 Si 0.49510 0.75893 0.11705 1.00000
  As1 As 0.61254 0.38746 0.50000 1.00000
  P1 P 0.14033 0.85967 0.00000 1.00000
  P2 P 0.37252 0.12726 0.23076 1.00000
  P3 P 0.87274 0.62748 0.76924 1.00000
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