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Zn5As

Alexandria ALEX

Alex-ID: agm005453517 · Space group: Cm (#8)

Basic Information

Formula
Zn5As
Alex-ID
agm005453517
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.32
ų
Cell a
6.1337
Å
Cell b
6.1337
Å
Cell c
6.9441
Å
α angle
61.87
°
β angle
61.87
°
γ angle
26.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5As
Zn
5.00 · 83.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
0.0763
eV/atom
Corrected total energy
-10.5828
eV
Raw total energy
-10.5828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_221_spg8

Decomposition

Zn3As2 Zn

Computed at

2023-03-22 02:42:05.408304

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: agm005453517).

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 agm005453517
data_agm005453517
_cell_length_a     6.13373
_cell_length_b     6.13373
_cell_length_c     6.94410
_cell_angle_alpha  61.87087
_cell_angle_beta   61.87087
_cell_angle_gamma  26.31048
_cell_volume       101.32003
_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 0.64124 0.64124 0.68032 1.00000
  Zn2 Zn 0.30575 0.30575 0.32818 1.00000
  Zn3 Zn 0.36279 0.36279 0.66724 1.00000
  Zn4 Zn 0.06891 0.06891 0.39788 1.00000
  Zn5 Zn 0.77058 0.77058 0.02696 1.00000
  As1 As 0.01740 0.01740 0.06609 1.00000
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