Navigation

HEAS Data Platform · Materials Science Database

ZnAs

Alexandria ALEX

Alex-ID: agm005432856 · Space group: Cm (#8)

Basic Information

Formula
ZnAs
Alex-ID
agm005432856
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.06
ų
Cell a
6.3358
Å
Cell b
6.3358
Å
Cell c
5.7272
Å
α angle
65.68
°
β angle
65.68
°
γ angle
36.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAs
Zn
3.00 · 50.0%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2101
eV/atom
Formation energy
0.0637
eV/atom
Corrected total energy
-17.4011
eV
Raw total energy
-17.4011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3288_spg8

Decomposition

Zn3As2 ZnAs2

Computed at

2023-03-22 02:46:49.874126

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: agm005432856).

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 agm005432856
data_agm005432856
_cell_length_a     6.33577
_cell_length_b     6.33577
_cell_length_c     5.72724
_cell_angle_alpha  65.67831
_cell_angle_beta   65.67831
_cell_angle_gamma  36.08868
_cell_volume       122.05707
_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 0.98655 0.98655 0.87403 1.00000
  Zn2 Zn 0.83894 0.83894 0.65452 1.00000
  Zn3 Zn 0.30746 0.30746 0.03608 1.00000
  As1 As 0.42381 0.42381 0.34425 1.00000
  As2 As 0.62625 0.62625 0.68776 1.00000
  As3 As 0.65032 0.65032 0.23668 1.00000
Get direct link