Navigation

HEAS Data Platform · Materials Science Database

Zn8As

Alexandria ALEX

Alex-ID: agm005503337 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn8As
Alex-ID
agm005503337
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.32
ų
Cell a
6.3080
Å
Cell b
6.3080
Å
Cell c
6.3080
Å
α angle
95.79
°
β angle
95.79
°
γ angle
142.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn8As
Zn
8.00 · 88.9%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
0.0719
eV/atom
Corrected total energy
-14.2285
eV
Raw total energy
-14.2285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Zn3As2 Zn

Computed at

2023-03-19 16:05:45.584415

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: agm005503337).

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 agm005503337
data_agm005503337
_cell_length_a     6.30804
_cell_length_b     6.30804
_cell_length_c     6.30804
_cell_angle_alpha  95.78522
_cell_angle_beta   95.78522
_cell_angle_gamma  142.97764
_cell_volume       143.31788
_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 0.32792 0.67208 0.00000 1.00000
  Zn2 Zn 0.67208 0.32792 0.00000 1.00000
  Zn3 Zn 0.00000 0.33814 0.33814 1.00000
  Zn4 Zn 0.67208 0.67208 0.34417 1.00000
  Zn5 Zn 0.33814 0.00000 0.33814 1.00000
  Zn6 Zn 0.32792 0.32792 0.65583 1.00000
  Zn7 Zn 0.00000 0.66186 0.66186 1.00000
  Zn8 Zn 0.66186 0.00000 0.66186 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
Get direct link