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CaLa2Co2Sb2(PbO6)2

Alexandria ALEX

Alex-ID: agm005276912 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaLa2Co2Sb2(PbO6)2
Alex-ID
agm005276912
Elements
6
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
327.17
ų
Cell a
5.9043
Å
Cell b
6.1171
Å
Cell c
9.1835
Å
α angle
88.55
°
β angle
82.29
°
γ angle
84.56
°

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
0.1830
eV/atom
Formation energy
-2.1967
eV/atom
Corrected total energy
-147.3947
eV
Raw total energy
-135.2192
eV

Electronic Structure

Indirect band gap
1.8252
eV
Direct band gap
1.8469
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0342
μB

Additional Information

Prototype ID

AB2C2D2E2F12_11_spg1

Decomposition

Co7(SbO6)2 La3SbO7 La3Sb5O12 Ca2Sb2O7 Co PbO

Computed at

2023-05-09 00:27:10.417316

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: agm005276912).

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 agm005276912
data_agm005276912
_cell_length_a     5.90427
_cell_length_b     6.11715
_cell_length_c     9.18347
_cell_angle_alpha  88.54651
_cell_angle_beta   82.28617
_cell_angle_gamma  84.56303
_cell_volume       327.17496
_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 0.77969 0.89426 0.07890 1.00000
  La1 La 0.52893 0.42741 0.74443 1.00000
  La2 La 0.06492 0.08961 0.33390 1.00000
  Co1 Co 0.05463 0.51306 0.51800 1.00000
  Co2 Co 0.35341 0.95360 0.93752 1.00000
  Sb1 Sb 0.98951 0.44398 0.95689 1.00000
  Sb2 Sb 0.53001 0.98161 0.51900 1.00000
  Pb1 Pb 0.37643 0.54606 0.20134 1.00000
  Pb2 Pb 0.97631 0.92155 0.72035 1.00000
  O1 O 0.67662 0.97300 0.31156 1.00000
  O2 O 0.10959 0.49770 0.74327 1.00000
  O3 O 0.40184 0.04718 0.73074 1.00000
  O4 O 0.02999 0.46531 0.30779 1.00000
  O5 O 0.25784 0.81008 0.48867 1.00000
  O6 O 0.58284 0.70472 0.92736 1.00000
  O7 O 0.78976 0.17192 0.56354 1.00000
  O8 O 0.29078 0.28698 0.99544 1.00000
  O9 O 0.33472 0.25757 0.47343 1.00000
  O10 O 0.80136 0.20609 0.92380 1.00000
  O11 O 0.73002 0.71116 0.58279 1.00000
  O12 O 0.16223 0.86799 0.11629 1.00000
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