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Ca2AcRuO6

Alexandria ALEX

Alex-ID: agm004967366 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ca2AcRuO6
Alex-ID
agm004967366
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
289.42
ų
Cell a
5.6682
Å
Cell b
6.1230
Å
Cell c
8.3396
Å
α angle
90.00
°
β angle
89.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AcRuO6
Ca
4.00 · 20.0%
Ac
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-2.7482
eV/atom
Corrected total energy
-149.2389
eV
Raw total energy
-140.8115
eV

Electronic Structure

Indirect band gap
0.4152
eV
Direct band gap
0.6307
eV
DOS at Fermi level
-0.3807
Total magnetisation
6.0004
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Ac5(RuO6)2 Ac4Ru6O19 CaO Ca3RuO6

Computed at

2022-07-29 09:22:16.461771

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: agm004967366).

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 agm004967366
data_agm004967366
_cell_length_a     5.66822
_cell_length_b     6.12302
_cell_length_c     8.33965
_cell_angle_alpha  90.00000
_cell_angle_beta   89.39986
_cell_angle_gamma  90.00000
_cell_volume       289.42487
_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 0.00738 0.95733 0.27517 1.00000
  Ca2 Ca 0.50738 0.54267 0.77517 1.00000
  Ca3 Ca 0.99262 0.04267 0.72483 1.00000
  Ca4 Ca 0.49262 0.45733 0.22483 1.00000
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  O1 O 0.29589 0.66114 0.03392 1.00000
  O2 O 0.79589 0.83886 0.53392 1.00000
  O3 O 0.70411 0.33886 0.96608 1.00000
  O4 O 0.20411 0.16114 0.46608 1.00000
  O5 O 0.34143 0.73448 0.40446 1.00000
  O6 O 0.84143 0.76552 0.90446 1.00000
  O7 O 0.65857 0.26552 0.59554 1.00000
  O8 O 0.15857 0.23448 0.09554 1.00000
  O9 O 0.87779 0.59256 0.21662 1.00000
  O10 O 0.37779 0.90744 0.71662 1.00000
  O11 O 0.12221 0.40744 0.78338 1.00000
  O12 O 0.62221 0.09256 0.28338 1.00000
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