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Zn4As3

Alexandria ALEX

Alex-ID: agm005487973 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn4As3
Alex-ID
agm005487973
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.72
ų
Cell a
10.8769
Å
Cell b
10.8769
Å
Cell c
10.8769
Å
α angle
160.97
°
β angle
160.97
°
γ angle
27.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4As3
Zn
4.00 · 57.1%
As
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1867
eV/atom
Formation energy
0.0449
eV/atom
Corrected total energy
-18.7474
eV
Raw total energy
-18.7474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_23_spg139

Decomposition

Zn3As2 ZnAs2

Computed at

2023-03-18 04:00:52.831871

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: agm005487973).

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 agm005487973
data_agm005487973
_cell_length_a     10.87690
_cell_length_b     10.87690
_cell_length_c     10.87690
_cell_angle_alpha  160.97227
_cell_angle_beta   160.97227
_cell_angle_gamma  27.03591
_cell_volume       136.72479
_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 0.80322 0.80322 0.00000 1.00000
  Zn2 Zn 0.19678 0.19678 0.00000 1.00000
  Zn3 Zn 0.55901 0.55901 0.00000 1.00000
  Zn4 Zn 0.44099 0.44099 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.67468 0.67468 0.00000 1.00000
  As3 As 0.32532 0.32532 0.00000 1.00000
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