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Zn4As5

Alexandria ALEX

Alex-ID: agm005504549 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn4As5
Alex-ID
agm005504549
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.81
ų
Cell a
7.0422
Å
Cell b
7.0422
Å
Cell c
7.0422
Å
α angle
93.54
°
β angle
93.54
°
γ angle
151.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4As5
Zn
4.00 · 44.4%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4260
eV/atom
Formation energy
0.2759
eV/atom
Corrected total energy
-25.8770
eV
Raw total energy
-25.8770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Zn3As2 ZnAs2

Computed at

2023-03-19 16:03:51.932377

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: agm005504549).

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 agm005504549
data_agm005504549
_cell_length_a     7.04223
_cell_length_b     7.04223
_cell_length_c     7.04223
_cell_angle_alpha  93.53819
_cell_angle_beta   93.53819
_cell_angle_gamma  151.23161
_cell_volume       162.81216
_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 0.65846 0.00000 0.65846 1.00000
  Zn2 Zn 0.34154 0.00000 0.34154 1.00000
  Zn3 Zn 0.00000 0.34154 0.34154 1.00000
  Zn4 Zn 0.00000 0.65846 0.65846 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.67442 0.32558 0.00000 1.00000
  As3 As 0.32558 0.67442 0.00000 1.00000
  As4 As 0.32558 0.32558 0.65116 1.00000
  As5 As 0.67442 0.67442 0.34884 1.00000
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