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Zr5(AsOs)2

Alexandria ALEX

Alex-ID: agm009102790 · Space group: Cmce (#64)

Basic Information

Formula
Zr5(AsOs)2
Alex-ID
agm009102790
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
362.66
ų
Cell a
7.9739
Å
Cell b
7.9739
Å
Cell c
6.9425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(AsOs)2
Zr
10.00 · 55.6%
As
4.00 · 22.2%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1871
eV/atom
Formation energy
-0.6328
eV/atom
Corrected total energy
-160.3883
eV
Raw total energy
-160.3883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
13.7897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Zr3As2 ZrOs

Computed at

2024-03-03 00:27:22.278865

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: agm009102790).

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 agm009102790
data_agm009102790
_cell_length_a     7.97385
_cell_length_b     7.97385
_cell_length_c     6.94250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.75623
_cell_volume       362.66439
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.31241 0.04015 0.15809 1.00000
  Zr4 Zr 0.95985 0.68759 0.84191 1.00000
  Zr5 Zr 0.45985 0.18759 0.65809 1.00000
  Zr6 Zr 0.81241 0.54015 0.34191 1.00000
  Zr7 Zr 0.68759 0.95985 0.84191 1.00000
  Zr8 Zr 0.04015 0.31241 0.15809 1.00000
  Zr9 Zr 0.54015 0.81241 0.34191 1.00000
  Zr10 Zr 0.18759 0.45985 0.65809 1.00000
  As1 As 0.70386 0.29614 0.00000 1.00000
  As2 As 0.20386 0.79614 0.50000 1.00000
  As3 As 0.29614 0.70386 0.00000 1.00000
  As4 As 0.79614 0.20386 0.50000 1.00000
  Os1 Os 0.36538 0.36538 0.38257 1.00000
  Os2 Os 0.63462 0.63462 0.61743 1.00000
  Os3 Os 0.13462 0.13462 0.88257 1.00000
  Os4 Os 0.86538 0.86538 0.11743 1.00000
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