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Zr2As

Alexandria ALEX

Alex-ID: agm005457657 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Zr2As
Alex-ID
agm005457657
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
138.38
ų
Cell a
3.6293
Å
Cell b
5.8774
Å
Cell c
6.4873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2As
Zr
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3818
eV/atom
Formation energy
-0.5552
eV/atom
Corrected total energy
-46.8225
eV
Raw total energy
-46.8225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
7.5644
Total magnetisation
0.3277
μB

Additional Information

Prototype ID

AB2_15_spg58

Decomposition

Zr7As4 Zr3As

Computed at

2023-03-18 06:22:57.870672

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: agm005457657).

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 agm005457657
data_agm005457657
_cell_length_a     3.62932
_cell_length_b     5.87743
_cell_length_c     6.48726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.38034
_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 0.00000 0.21578 0.64344 1.00000
  Zr2 Zr 0.00000 0.78422 0.35656 1.00000
  Zr3 Zr 0.50000 0.71578 0.85656 1.00000
  Zr4 Zr 0.50000 0.28422 0.14344 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
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