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SrCaZnOsO6

Alexandria ALEX

Alex-ID: agm011443280 · Space group: Pc (#7)

Basic Information

Formula
SrCaZnOsO6
Alex-ID
agm011443280
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
249.02
ų
Cell a
5.6857
Å
Cell b
5.5630
Å
Cell c
9.6388
Å
α angle
54.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaZnOsO6
Sr
2.00 · 10.0%
Ca
2.00 · 10.0%
Zn
2.00 · 10.0%
Os
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-2.3275
eV/atom
Corrected total energy
-138.4472
eV
Raw total energy
-130.0198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
10.4755
Total magnetisation
4.0066
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Sr5ZnOs3O16 Sr4Os6O19 Sr2CaOsO6 Ca3OsO6 ZnO

Computed at

2024-04-23 12:05:42.757153

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: agm011443280).

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 agm011443280
data_agm011443280
_cell_length_a     5.68567
_cell_length_b     5.56303
_cell_length_c     9.63878
_cell_angle_alpha  54.76561
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.01758
_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
  Sr1 Sr 0.71251 0.25711 0.24993 1.00000
  Sr2 Sr 0.28749 0.25711 0.74993 1.00000
  Ca1 Ca 0.80489 0.73387 0.75313 1.00000
  Ca2 Ca 0.19511 0.73387 0.25313 1.00000
  Zn1 Zn 0.25599 0.49750 0.00199 1.00000
  Zn2 Zn 0.74401 0.49750 0.50199 1.00000
  Os1 Os 0.25019 0.00080 0.49942 1.00000
  Os2 Os 0.74981 0.00080 0.99942 1.00000
  O1 O 0.97857 0.24706 0.45763 1.00000
  O2 O 0.02143 0.24706 0.95763 1.00000
  O3 O 0.53509 0.76790 0.54757 1.00000
  O4 O 0.46491 0.76790 0.04757 1.00000
  O5 O 0.04392 0.68999 0.53543 1.00000
  O6 O 0.95608 0.68999 0.03543 1.00000
  O7 O 0.44179 0.33161 0.45437 1.00000
  O8 O 0.55821 0.33161 0.95437 1.00000
  O9 O 0.22210 0.82766 0.74034 1.00000
  O10 O 0.77790 0.82766 0.24034 1.00000
  O11 O 0.26876 0.14650 0.26019 1.00000
  O12 O 0.73124 0.14650 0.76019 1.00000
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