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LaZrOs

Alexandria ALEX

Alex-ID: agm002034005 · Space group: P2_1/m (#11)

Basic Information

Formula
LaZrOs
Alex-ID
agm002034005
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
152.17
ų
Cell a
5.5776
Å
Cell b
4.6441
Å
Cell c
6.0389
Å
α angle
90.00
°
β angle
103.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaZrOs
Os
2.00 · 33.3%
Zr
2.00 · 33.3%
La
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
-0.1114
eV/atom
Corrected total energy
-50.0792
eV
Raw total energy
-50.0792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_82_spg11

Decomposition

ZrOs La

Computed at

2021-11-19 20:04:23

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: agm002034005).

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 agm002034005
data_agm002034005
_cell_length_a     5.57757
_cell_length_b     4.64414
_cell_length_c     6.03892
_cell_angle_alpha  90.00000
_cell_angle_beta   103.39546
_cell_angle_gamma  90.00000
_cell_volume       152.17034
_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
  Os1 Os 0.91385 0.25000 0.14590 1.00000
  Os2 Os 0.08615 0.75000 0.85410 1.00000
  Zr1 Zr 0.31863 0.25000 0.97265 1.00000
  Zr2 Zr 0.68137 0.75000 0.02735 1.00000
  La1 La 0.77604 0.25000 0.58829 1.00000
  La2 La 0.22396 0.75000 0.41171 1.00000
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