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Zn2As

Alexandria ALEX

Alex-ID: agm005481391 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Zn2As
Alex-ID
agm005481391
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
104.66
ų
Cell a
4.8146
Å
Cell b
4.8146
Å
Cell c
5.2134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2As
Zn
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2565
eV/atom
Formation energy
0.1399
eV/atom
Corrected total energy
-13.5727
eV
Raw total energy
-13.5727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
2.6570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2_spg194

Decomposition

Zn3As2 Zn

Computed at

2023-03-22 02:11:29.286867

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: agm005481391).

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 agm005481391
data_agm005481391
_cell_length_a     4.81463
_cell_length_b     4.81463
_cell_length_c     5.21341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       104.65919
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.33333 0.66667 0.75000 1.00000
  Zn4 Zn 0.66667 0.33333 0.25000 1.00000
  As1 As 0.33333 0.66667 0.25000 1.00000
  As2 As 0.66667 0.33333 0.75000 1.00000
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