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Ca6SbRuO12

Alexandria ALEX

Alex-ID: agm011362223 · Space group: P-1 (#2)

Basic Information

Formula
Ca6SbRuO12
Alex-ID
agm011362223
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
274.93
ų
Cell a
5.7441
Å
Cell b
5.7556
Å
Cell c
10.0345
Å
α angle
91.37
°
β angle
105.74
°
γ angle
118.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6SbRuO12
Ca
6.00 · 30.0%
Sb
1.00 · 5.0%
Ru
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-2.6688
eV/atom
Corrected total energy
-138.2848
eV
Raw total energy
-129.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
7.2058
Total magnetisation
0.9719
μB

Additional Information

Prototype ID

ABC6D12_8_spg2

Decomposition

CaO8 Ca3RuO6 Ca2Sb2O7 CaO

Computed at

2024-05-04 16:17:57.702263

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: agm011362223).

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 agm011362223
data_agm011362223
_cell_length_a     5.74405
_cell_length_b     5.75561
_cell_length_c     10.03446
_cell_angle_alpha  91.37131
_cell_angle_beta   105.73999
_cell_angle_gamma  118.84654
_cell_volume       274.92801
_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 0.23541 0.16318 0.89506 1.00000
  Ca2 Ca 0.22500 0.65697 0.37889 1.00000
  Ca3 Ca 0.77500 0.34303 0.62111 1.00000
  Ca4 Ca 0.76459 0.83682 0.10494 1.00000
  Ca5 Ca 0.50292 0.74958 0.75301 1.00000
  Ca6 Ca 0.49708 0.25042 0.24699 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.89227 0.97081 0.66462 1.00000
  O2 O 0.87189 0.45832 0.17202 1.00000
  O3 O 0.12811 0.54168 0.82798 1.00000
  O4 O 0.10773 0.02919 0.33538 1.00000
  O5 O 0.79307 0.10049 0.93467 1.00000
  O6 O 0.78990 0.61193 0.44451 1.00000
  O7 O 0.21010 0.38807 0.55549 1.00000
  O8 O 0.20693 0.89951 0.06533 1.00000
  O9 O 0.32657 0.97633 0.59648 1.00000
  O10 O 0.33987 0.48487 0.10962 1.00000
  O11 O 0.66013 0.51513 0.89038 1.00000
  O12 O 0.67343 0.02367 0.40352 1.00000
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