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Zn2As

Alexandria ALEX

Alex-ID: agm005457394 · Space group: C2/m (#12)

Basic Information

Formula
Zn2As
Alex-ID
agm005457394
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.16
ų
Cell a
5.3857
Å
Cell b
5.3857
Å
Cell c
8.0233
Å
α angle
62.05
°
β angle
62.05
°
γ angle
30.81
°

Composition

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

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
0.1493
eV/atom
Corrected total energy
-13.5159
eV
Raw total energy
-13.5159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
1.7050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_51_spg12

Decomposition

Zn3As2 Zn

Computed at

2023-03-22 02:23:48.797282

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: agm005457394).

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 agm005457394
data_agm005457394
_cell_length_a     5.38575
_cell_length_b     5.38575
_cell_length_c     8.02332
_cell_angle_alpha  62.05273
_cell_angle_beta   62.05273
_cell_angle_gamma  30.80800
_cell_volume       104.16253
_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 0.14038 0.14038 0.98577 1.00000
  Zn2 Zn 0.81867 0.81867 0.65804 1.00000
  Zn3 Zn 0.18133 0.18133 0.34196 1.00000
  Zn4 Zn 0.85962 0.85962 0.01423 1.00000
  As1 As 0.44871 0.44871 0.31492 1.00000
  As2 As 0.55129 0.55129 0.68508 1.00000
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