Ca4ZnNi(OsO6)2

Alexandria ALEX

Alex-ID: agm011287629 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ca4ZnNi(OsO6)2

Alex-ID

agm011287629

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

237.20

Å³

Cell a

5.4322

Cell b

5.6379

Cell c

7.7452

α angle

90.05

β angle

89.68

γ angle

89.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca4ZnNi(OsO6)2

4.00 · 20.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0111

eV/atom

Formation energy

-2.2694

eV/atom

Corrected total energy

-142.4171

Raw total energy

-131.8257

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0107

DOS at Fermi level

10.3765

Total magnetisation

6.0069

μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Ca2NiOsO6 Ca2Os2O7 Ca3OsO6 OsO4 ZnO

Computed at

2024-07-22 18:03:30.199451

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: agm011287629).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011287629
data_agm011287629
_cell_length_a     5.43225
_cell_length_b     5.63788
_cell_length_c     7.74516
_cell_angle_alpha  90.04651
_cell_angle_beta   89.68475
_cell_angle_gamma  89.93063
_cell_volume       237.20217
_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 0.01443 0.44163 0.25015 1.00000
  Ca2 Ca 0.48551 0.94061 0.24579 1.00000
  Ca3 Ca 0.98557 0.55837 0.74985 1.00000
  Ca4 Ca 0.51449 0.05939 0.75421 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.90335 0.03082 0.24100 1.00000
  O2 O 0.59546 0.53068 0.25841 1.00000
  O3 O 0.09665 0.96918 0.75900 1.00000
  O4 O 0.40454 0.46932 0.74159 1.00000
  O5 O 0.18900 0.71413 0.05193 1.00000
  O6 O 0.31791 0.21305 0.44685 1.00000
  O7 O 0.79248 0.31123 0.54796 1.00000
  O8 O 0.70969 0.80546 0.95331 1.00000
  O9 O 0.81100 0.28587 0.94807 1.00000
  O10 O 0.68209 0.78695 0.55315 1.00000
  O11 O 0.20752 0.68877 0.45204 1.00000
  O12 O 0.29031 0.19454 0.04669 1.00000

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