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La2ZnCdOs

Alexandria ALEX

Alex-ID: agm047450402 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La2ZnCdOs
Alex-ID
agm047450402
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
267.10
ų
Cell a
7.6821
Å
Cell b
4.6320
Å
Cell c
7.9898
Å
α angle
90.00
°
β angle
110.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ZnCdOs
La
4.00 · 40.0%
Zn
2.00 · 20.0%
Cd
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.2259
eV/atom
Corrected total energy
-48.8314
eV
Raw total energy
-48.8314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
9.1821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

LaZn2 LaCd2 La5CdOs2 Os

Computed at

2025-03-13 04:13:47

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: agm047450402).

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 agm047450402
data_agm047450402
_cell_length_a     7.68210
_cell_length_b     4.63204
_cell_length_c     7.98982
_cell_angle_alpha  90.00000
_cell_angle_beta   110.03601
_cell_angle_gamma  90.00000
_cell_volume       267.10090
_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
  La1 La 0.13963 0.75000 0.85628 1.00000
  La2 La 0.28885 0.75000 0.42461 1.00000
  La3 La 0.86037 0.25000 0.14372 1.00000
  La4 La 0.71115 0.25000 0.57539 1.00000
  Zn1 Zn 0.39749 0.25000 0.77095 1.00000
  Zn2 Zn 0.60251 0.75000 0.22905 1.00000
  Cd1 Cd 0.38433 0.25000 0.14223 1.00000
  Cd2 Cd 0.61567 0.75000 0.85777 1.00000
  Os1 Os 0.05892 0.25000 0.53967 1.00000
  Os2 Os 0.94108 0.75000 0.46033 1.00000
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