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Sr3CaZnRuO8

Alexandria ALEX

Alex-ID: agm010977773 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sr3CaZnRuO8
Alex-ID
agm010977773
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
196.40
ų
Cell a
6.8783
Å
Cell b
6.8783
Å
Cell c
5.5783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaZnRuO8
Sr
3.00 · 21.4%
Ca
1.00 · 7.1%
Zn
1.00 · 7.1%
Ru
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-2.4759
eV/atom
Corrected total energy
-91.9530
eV
Raw total energy
-86.3347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
8.5758
Total magnetisation
1.9833
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

SrZnO2 Sr2CaRuO6

Computed at

2024-05-15 06:18:14.164972

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: agm010977773).

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 agm010977773
data_agm010977773
_cell_length_a     6.87832
_cell_length_b     6.87832
_cell_length_c     5.57835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.91091
_cell_volume       196.40422
_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 0.85407 0.14593 0.50000 1.00000
  Sr2 Sr 0.35551 0.64449 0.00000 1.00000
  Sr3 Sr 0.64507 0.35493 0.00000 1.00000
  Ca1 Ca 0.14604 0.85396 0.50000 1.00000
  Zn1 Zn 0.49835 0.50165 0.50000 1.00000
  Ru1 Ru 0.00236 0.99764 0.00000 1.00000
  O1 O 0.76112 0.75825 0.75754 1.00000
  O2 O 0.24175 0.23888 0.24246 1.00000
  O3 O 0.76112 0.75825 0.24246 1.00000
  O4 O 0.24175 0.23888 0.75754 1.00000
  O5 O 0.16104 0.83896 0.00000 1.00000
  O6 O 0.66452 0.33548 0.50000 1.00000
  O7 O 0.32615 0.67385 0.50000 1.00000
  O8 O 0.84116 0.15884 0.00000 1.00000
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