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Ca3LaNb2(CoO6)2

Alexandria ALEX

Alex-ID: agm010746780 · Space group: P1 (#1)

Basic Information

Formula
Ca3LaNb2(CoO6)2
Alex-ID
agm010746780
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
239.67
ų
Cell a
5.4709
Å
Cell b
5.5734
Å
Cell c
7.8609
Å
α angle
89.84
°
β angle
89.50
°
γ angle
89.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3LaNb2(CoO6)2
Ca
3.00 · 15.0%
La
1.00 · 5.0%
Nb
2.00 · 10.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-2.8901
eV/atom
Corrected total energy
-162.6218
eV
Raw total energy
-150.4464
eV

Electronic Structure

Indirect band gap
0.4630
eV
Direct band gap
0.8393
eV
DOS at Fermi level
0.0265
Total magnetisation
1.0016
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

La3NbO7 Ca3Nb2CoO9 Co3O4 Ca4Nb2O9 CoO

Computed at

2024-05-14 22:43:53.365278

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: agm010746780).

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 agm010746780
data_agm010746780
_cell_length_a     5.47085
_cell_length_b     5.57341
_cell_length_c     7.86086
_cell_angle_alpha  89.83718
_cell_angle_beta   89.49813
_cell_angle_gamma  89.54870
_cell_volume       239.67025
_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 0.51360 0.54704 0.25530 1.00000
  Ca2 Ca 0.98885 0.04627 0.24960 1.00000
  Ca3 Ca 0.48791 0.45383 0.74540 1.00000
  La1 La 0.00924 0.95919 0.74781 1.00000
  Nb1 Nb 0.00157 0.49889 0.49052 1.00000
  Nb2 Nb 0.50167 0.00312 0.00812 1.00000
  Co1 Co 0.00096 0.50077 0.00029 1.00000
  Co2 Co 0.50124 0.99935 0.49855 1.00000
  O1 O 0.29059 0.69879 0.54725 1.00000
  O2 O 0.20887 0.22098 0.95969 1.00000
  O3 O 0.71856 0.28738 0.05154 1.00000
  O4 O 0.80167 0.79760 0.45994 1.00000
  O5 O 0.70972 0.29956 0.45702 1.00000
  O6 O 0.79449 0.78422 0.04263 1.00000
  O7 O 0.28081 0.71227 0.94818 1.00000
  O8 O 0.20561 0.20503 0.53636 1.00000
  O9 O 0.40742 0.96691 0.24472 1.00000
  O10 O 0.08711 0.48176 0.24331 1.00000
  O11 O 0.57663 0.02470 0.75841 1.00000
  O12 O 0.91349 0.51234 0.75536 1.00000
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