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La2MgCo2Sb2(PbO6)2

Alexandria ALEX

Alex-ID: agm005250776 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
La2MgCo2Sb2(PbO6)2
Alex-ID
agm005250776
Elements
6
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
299.66
ų
Cell a
5.6936
Å
Cell b
6.1696
Å
Cell c
8.5441
Å
α angle
92.01
°
β angle
92.34
°
γ angle
90.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MgCo2Sb2(PbO6)2
La
2.00 · 9.5%
Mg
1.00 · 4.8%
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
0.1965
eV/atom
Formation energy
-2.1367
eV/atom
Corrected total energy
-145.7277
eV
Raw total energy
-133.5522
eV

Electronic Structure

Indirect band gap
0.5984
eV
Direct band gap
0.6320
eV
DOS at Fermi level
-0.1050
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2E2F12_15_spg1

Decomposition

Co7(SbO6)2 La3SbO7 La3Sb5O12 MgO Co PbO

Computed at

2023-05-08 18:11:45.835685

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: agm005250776).

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 agm005250776
data_agm005250776
_cell_length_a     5.69361
_cell_length_b     6.16960
_cell_length_c     8.54406
_cell_angle_alpha  92.01436
_cell_angle_beta   92.34006
_cell_angle_gamma  90.79197
_cell_volume       299.65917
_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
  La1 La 0.51766 0.54213 0.23151 1.00000
  La2 La 0.04942 0.89413 0.78171 1.00000
  Mg1 Mg 0.90808 0.30706 0.58192 1.00000
  Co1 Co 0.05882 0.64240 0.42508 1.00000
  Co2 Co 0.50460 0.99812 0.04615 1.00000
  Sb1 Sb 0.99220 0.47108 0.00340 1.00000
  Sb2 Sb 0.49332 0.99061 0.49279 1.00000
  Pb1 Pb 0.46192 0.41904 0.77659 1.00000
  Pb2 Pb 0.96325 0.02556 0.23018 1.00000
  O1 O 0.69909 0.06089 0.68793 1.00000
  O2 O 0.09076 0.45718 0.23489 1.00000
  O3 O 0.36962 0.92567 0.27076 1.00000
  O4 O 0.92300 0.50855 0.76957 1.00000
  O5 O 0.21320 0.15307 0.58123 1.00000
  O6 O 0.68844 0.30357 0.03036 1.00000
  O7 O 0.74654 0.77599 0.42255 1.00000
  O8 O 0.28054 0.66623 0.97521 1.00000
  O9 O 0.31310 0.73314 0.57611 1.00000
  O10 O 0.80368 0.74770 0.03993 1.00000
  O11 O 0.64923 0.26373 0.41838 1.00000
  O12 O 0.17828 0.19748 0.95708 1.00000
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