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ZrZnAs2

Alexandria ALEX

Alex-ID: agm002904591 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
ZrZnAs2
Alex-ID
agm002904591
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
209.95
ų
Cell a
5.9767
Å
Cell b
5.9767
Å
Cell c
7.2392
Å
α angle
65.62
°
β angle
65.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZnAs2
As
4.00 · 50.0%
Zn
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3229
eV/atom
Formation energy
-0.3282
eV/atom
Corrected total energy
-40.8766
eV
Raw total energy
-40.8766
eV

Electronic Structure

Indirect band gap
0.7191
eV
Direct band gap
1.2202
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZrAs2 Zn3As2 ZrAs

Computed at

2016-03-14 22:40:05

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: agm002904591).

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 agm002904591
data_agm002904591
_cell_length_a     5.97667
_cell_length_b     5.97667
_cell_length_c     7.23916
_cell_angle_alpha  65.61906
_cell_angle_beta   65.61906
_cell_angle_gamma  90.00000
_cell_volume       209.94839
_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
  As1 As 0.61057 0.12500 0.25000 1.00000
  As2 As 0.13943 0.62500 0.25000 1.00000
  As3 As 0.37500 0.38943 0.75000 1.00000
  As4 As 0.87500 0.86057 0.75000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
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