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ZnAs

Alexandria ALEX

Alex-ID: agm005481392 · Space group: Cm (#8)

Basic Information

Formula
ZnAs
Alex-ID
agm005481392
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
117.88
ų
Cell a
6.3564
Å
Cell b
6.3564
Å
Cell c
7.1386
Å
α angle
70.23
°
β angle
70.23
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAs
Zn
3.00 · 50.0%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2803
eV/atom
Formation energy
0.1339
eV/atom
Corrected total energy
-16.9801
eV
Raw total energy
-16.9801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1674_spg8

Decomposition

Zn3As2 ZnAs2

Computed at

2023-03-22 02:46:31.565739

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: agm005481392).

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 agm005481392
data_agm005481392
_cell_length_a     6.35641
_cell_length_b     6.35641
_cell_length_c     7.13863
_cell_angle_alpha  70.22948
_cell_angle_beta   70.22948
_cell_angle_gamma  25.83602
_cell_volume       117.88446
_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 0.60504 0.60504 0.68197 1.00000
  Zn2 Zn 0.04509 0.04509 0.38321 1.00000
  Zn3 Zn 0.76906 0.76906 0.02969 1.00000
  As1 As 0.08497 0.08497 0.01678 1.00000
  As2 As 0.26492 0.26492 0.38305 1.00000
  As3 As 0.39759 0.39759 0.67197 1.00000
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