Navigation

HEAS Data Platform · Materials Science Database

CaZrOs2

Alexandria ALEX

Alex-ID: agm002813086 · Space group: I-42d (#122)

Basic Information

Formula
CaZrOs2
Alex-ID
agm002813086
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
158.71
ų
Cell a
7.5346
Å
Cell b
7.5346
Å
Cell c
6.0167
Å
α angle
51.23
°
β angle
51.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZrOs2
Ca
2.00 · 25.0%
Os
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9977
eV/atom
Formation energy
0.7080
eV/atom
Corrected total energy
-60.3556
eV
Raw total energy
-60.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
8.0656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrOs2 Ca

Computed at

2023-03-24 17:56:46.493021

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: agm002813086).

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 agm002813086
data_agm002813086
_cell_length_a     7.53458
_cell_length_b     7.53458
_cell_length_c     6.01674
_cell_angle_alpha  51.23445
_cell_angle_beta   51.23445
_cell_angle_gamma  90.00000
_cell_volume       158.71386
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.64440 0.12500 0.25000 1.00000
  Os2 Os 0.10560 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.35560 0.75000 1.00000
  Os4 Os 0.87500 0.89440 0.75000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
Get direct link