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Sr3CaNiRuO8

Alexandria ALEX

Alex-ID: agm010969607 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Sr3CaNiRuO8
Alex-ID
agm010969607
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
192.15
ų
Cell a
6.8827
Å
Cell b
6.8827
Å
Cell c
5.5088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaNiRuO8
Sr
3.00 · 21.4%
Ca
1.00 · 7.1%
Ni
1.00 · 7.1%
Ru
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-2.3795
eV/atom
Corrected total energy
-95.1085
eV
Raw total energy
-87.3262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.1414
Total magnetisation
3.9870
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

Sr4NiRuO8 Sr2CaRuO6 NiO CaO

Computed at

2024-08-24 23:59:31.390277

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: agm010969607).

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 agm010969607
data_agm010969607
_cell_length_a     6.88266
_cell_length_b     6.88266
_cell_length_c     5.50885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.58104
_cell_volume       192.15026
_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 0.14487 0.85513 0.50000 1.00000
  Sr2 Sr 0.64685 0.35315 0.00000 1.00000
  Sr3 Sr 0.85470 0.14530 0.50000 1.00000
  Ca1 Ca 0.35350 0.64650 0.00000 1.00000
  Ni1 Ni 0.00124 0.99876 0.00000 1.00000
  Ru1 Ru 0.49781 0.50219 0.50000 1.00000
  O1 O 0.25540 0.25859 0.74557 1.00000
  O2 O 0.74141 0.74460 0.25443 1.00000
  O3 O 0.25540 0.25859 0.25443 1.00000
  O4 O 0.74141 0.74460 0.74557 1.00000
  O5 O 0.83677 0.16323 0.00000 1.00000
  O6 O 0.33900 0.66100 0.50000 1.00000
  O7 O 0.65882 0.34118 0.50000 1.00000
  O8 O 0.17282 0.82718 0.00000 1.00000
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