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La2ZnOs

Alexandria ALEX

Alex-ID: agm002905035 · Space group: I-42d (#122)

Basic Information

Formula
La2ZnOs
Alex-ID
agm002905035
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
208.96
ų
Cell a
8.1307
Å
Cell b
8.1307
Å
Cell c
6.5609
Å
α angle
51.71
°
β angle
51.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ZnOs
Zn
2.00 · 25.0%
Os
2.00 · 25.0%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4100
eV/atom
Formation energy
0.1749
eV/atom
Corrected total energy
-43.3264
eV
Raw total energy
-43.3264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
7.4996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

La7Os3 LaZn2 Os

Computed at

2017-01-06 01:13:12

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: agm002905035).

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 agm002905035
data_agm002905035
_cell_length_a     8.13071
_cell_length_b     8.13071
_cell_length_c     6.56088
_cell_angle_alpha  51.71050
_cell_angle_beta   51.71050
_cell_angle_gamma  90.00000
_cell_volume       208.95893
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  La1 La 0.67073 0.12500 0.25000 1.00000
  La2 La 0.07927 0.62500 0.25000 1.00000
  La3 La 0.37500 0.32927 0.75000 1.00000
  La4 La 0.87500 0.92073 0.75000 1.00000
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