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ZrAs

Alexandria ALEX

Alex-ID: agm005457663 · Space group: Cm (#8)

Basic Information

Formula
ZrAs
Alex-ID
agm005457663
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
119.67
ų
Cell a
5.2867
Å
Cell b
5.2867
Å
Cell c
7.0213
Å
α angle
72.95
°
β angle
72.95
°
γ angle
39.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAs
Zr
3.00 · 50.0%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
-0.9815
eV/atom
Corrected total energy
-45.4822
eV
Raw total energy
-45.4822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1976_spg12

Decomposition

ZrAs

Computed at

2023-03-18 06:25:06.833841

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: agm005457663).

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 agm005457663
data_agm005457663
_cell_length_a     5.28673
_cell_length_b     5.28673
_cell_length_c     7.02129
_cell_angle_alpha  72.94797
_cell_angle_beta   72.94797
_cell_angle_gamma  39.92982
_cell_volume       119.67032
_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
  Zr1 Zr 0.33142 0.33142 0.33853 1.00000
  Zr2 Zr 0.00677 0.00677 0.61215 1.00000
  Zr3 Zr 0.23192 0.23192 0.93840 1.00000
  As1 As 0.93149 0.93149 0.01306 1.00000
  As2 As 0.71341 0.71341 0.65394 1.00000
  As3 As 0.61830 0.61830 0.27726 1.00000
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