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Zr3As

Alexandria ALEX

Alex-ID: agm008068005 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Zr3As
Alex-ID
agm008068005
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
168.46
ų
Cell a
5.5933
Å
Cell b
5.5933
Å
Cell c
8.6351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3As
Zr
6.00 · 75.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.7152
eV/atom
Corrected total energy
-66.3099
eV
Raw total energy
-66.3099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
7.8106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_24_spg63

Decomposition

Zr3As

Computed at

2024-04-06 15:20:44

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: agm008068005).

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 agm008068005
data_agm008068005
_cell_length_a     5.59329
_cell_length_b     5.59329
_cell_length_c     8.63508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.42272
_cell_volume       168.45574
_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 0.05977 0.94023 0.25000 1.00000
  Zr2 Zr 0.94023 0.05977 0.75000 1.00000
  Zr3 Zr 0.36367 0.63633 0.45998 1.00000
  Zr4 Zr 0.63633 0.36367 0.54002 1.00000
  Zr5 Zr 0.63633 0.36367 0.95998 1.00000
  Zr6 Zr 0.36367 0.63633 0.04002 1.00000
  As1 As 0.77019 0.22981 0.25000 1.00000
  As2 As 0.22981 0.77019 0.75000 1.00000
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