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ZrAlAs2

Alexandria ALEX

Alex-ID: agm002094530 · Space group: Cc (#9)

Basic Information

Formula
ZrAlAs2
Alex-ID
agm002094530
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
306.07
ų
Cell a
7.1048
Å
Cell b
8.8365
Å
Cell c
6.9401
Å
α angle
90.00
°
β angle
135.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlAs2
As
8.00 · 50.0%
Al
4.00 · 25.0%
Zr
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
-0.6267
eV/atom
Corrected total energy
-96.3974
eV
Raw total energy
-96.3974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
2.8951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3080_spg9

Decomposition

AlAs ZrAs

Computed at

2021-09-23 09:49:05

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: agm002094530).

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 agm002094530
data_agm002094530
_cell_length_a     7.10478
_cell_length_b     8.83646
_cell_length_c     6.94014
_cell_angle_alpha  90.00000
_cell_angle_beta   135.37479
_cell_angle_gamma  90.00000
_cell_volume       306.07113
_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 0.71034 0.45303 0.19329 1.00000
  As2 As 0.21034 0.54697 0.69329 1.00000
  As3 As 0.71034 0.95303 0.69329 1.00000
  As4 As 0.21034 0.04697 0.19329 1.00000
  As5 As 0.70062 0.86148 0.17998 1.00000
  As6 As 0.20062 0.13852 0.67998 1.00000
  As7 As 0.70062 0.36148 0.67998 1.00000
  As8 As 0.20062 0.63852 0.17998 1.00000
  Al1 Al 0.22265 0.35469 0.44990 1.00000
  Al2 Al 0.72265 0.64531 0.94990 1.00000
  Al3 Al 0.22265 0.85469 0.94990 1.00000
  Al4 Al 0.72265 0.14531 0.44990 1.00000
  Zr1 Zr 0.26734 0.34451 0.06724 1.00000
  Zr2 Zr 0.76734 0.65549 0.56724 1.00000
  Zr3 Zr 0.26734 0.84451 0.56724 1.00000
  Zr4 Zr 0.76734 0.15549 0.06724 1.00000
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