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Zn4As

Alexandria ALEX

Alex-ID: agm005407686 · Space group: I4/m (#87)

Basic Information

Formula
Zn4As
Alex-ID
agm005407686
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
82.09
ų
Cell a
4.9294
Å
Cell b
4.9294
Å
Cell c
4.9294
Å
α angle
99.83
°
β angle
99.83
°
γ angle
131.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4As
Zn
4.00 · 80.0%
As
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
0.1002
eV/atom
Corrected total energy
-9.2614
eV
Raw total energy
-9.2614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Zn3As2 Zn

Computed at

2023-03-17 22:05:56.453803

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: agm005407686).

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 agm005407686
data_agm005407686
_cell_length_a     4.92936
_cell_length_b     4.92936
_cell_length_c     4.92936
_cell_angle_alpha  99.83389
_cell_angle_beta   99.83389
_cell_angle_gamma  131.17914
_cell_volume       82.09159
_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 0.19309 0.59288 0.78597 1.00000
  Zn2 Zn 0.59288 0.80691 0.39978 1.00000
  Zn3 Zn 0.80691 0.40712 0.21403 1.00000
  Zn4 Zn 0.40712 0.19309 0.60022 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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