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CaLa2Co2Sb2(PbO6)2

Alexandria ALEX

Alex-ID: agm005287609 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaLa2Co2Sb2(PbO6)2
Alex-ID
agm005287609
Elements
6
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
309.36
ų
Cell a
5.7899
Å
Cell b
5.8823
Å
Cell c
9.1531
Å
α angle
95.31
°
β angle
90.67
°
γ angle
94.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2Co2Sb2(PbO6)2
Ca
1.00 · 4.8%
La
2.00 · 9.5%
Co
2.00 · 9.5%
Sb
2.00 · 9.5%
Pb
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
-2.1778
eV/atom
Corrected total energy
-146.9978
eV
Raw total energy
-134.8223
eV

Electronic Structure

Indirect band gap
0.9750
eV
Direct band gap
1.0513
eV
DOS at Fermi level
-0.0558
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2E2F12_13_spg1

Decomposition

Co7(SbO6)2 La3SbO7 La3Sb5O12 Ca2Sb2O7 Co PbO

Computed at

2023-05-08 18:14:52.315589

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: agm005287609).

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 agm005287609
data_agm005287609
_cell_length_a     5.78987
_cell_length_b     5.88229
_cell_length_c     9.15313
_cell_angle_alpha  95.31490
_cell_angle_beta   90.66655
_cell_angle_gamma  94.54858
_cell_volume       309.36038
_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 0.44447 0.15720 0.44795 1.00000
  La1 La 0.43404 0.55440 0.19948 1.00000
  La2 La 0.04079 0.08954 0.75597 1.00000
  Co1 Co 0.56492 0.77746 0.57137 1.00000
  Co2 Co 0.98654 0.52202 0.99366 1.00000
  Sb1 Sb 0.49832 0.02226 0.99145 1.00000
  Sb2 Sb 0.00914 0.52431 0.49871 1.00000
  Pb1 Pb 0.57627 0.49011 0.78445 1.00000
  Pb2 Pb 0.94784 0.98101 0.22547 1.00000
  O1 O 0.89566 0.72838 0.66609 1.00000
  O2 O 0.54303 0.12530 0.20730 1.00000
  O3 O 0.13880 0.34551 0.32563 1.00000
  O4 O 0.44646 0.95192 0.77085 1.00000
  O5 O 0.79766 0.26013 0.56532 1.00000
  O6 O 0.68647 0.75332 0.02447 1.00000
  O7 O 0.24909 0.78327 0.44729 1.00000
  O8 O 0.30480 0.29159 0.97625 1.00000
  O9 O 0.24316 0.37507 0.61954 1.00000
  O10 O 0.21379 0.80513 0.03974 1.00000
  O11 O 0.73434 0.62854 0.38587 1.00000
  O12 O 0.80690 0.21447 0.96147 1.00000
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