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La(CO3)2

Alexandria ALEX

Alex-ID: agm005686792 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
La(CO3)2
Alex-ID
agm005686792
Elements
3
Sites
18
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
242.40
ų
Cell a
6.8251
Å
Cell b
6.8251
Å
Cell c
6.8371
Å
α angle
105.97
°
β angle
105.97
°
γ angle
116.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(CO3)2
La
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3654
eV/atom
Corrected total energy
-148.8262
eV
Raw total energy
-140.3987
eV

Electronic Structure

Indirect band gap
0.0061
eV
Direct band gap
0.0155
eV
DOS at Fermi level
10.8708
Total magnetisation
2.0158
μB

Additional Information

Prototype ID

AB2C6_1934_spg122

Decomposition

La(CO3)2

Computed at

2023-07-06 14:46:53.532261

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: agm005686792).

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 agm005686792
data_agm005686792
_cell_length_a     6.82511
_cell_length_b     6.82511
_cell_length_c     6.83707
_cell_angle_alpha  105.97086
_cell_angle_beta   105.97086
_cell_angle_gamma  116.66281
_cell_volume       242.39928
_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 0.51531 0.01531 0.50000 1.00000
  La2 La 0.26531 0.26531 0.00000 1.00000
  C1 C 0.70280 0.64057 0.56290 1.00000
  C2 C 0.07767 0.13990 0.43710 1.00000
  C3 C 0.89057 0.45280 0.06290 1.00000
  C4 C 0.38990 0.82767 0.93710 1.00000
  O1 O 0.54448 0.63972 0.40404 1.00000
  O2 O 0.23567 0.14044 0.59596 1.00000
  O3 O 0.88972 0.29448 0.90404 1.00000
  O4 O 0.39044 0.98567 0.09596 1.00000
  O5 O 0.09467 0.63000 0.24170 1.00000
  O6 O 0.38831 0.85297 0.75830 1.00000
  O7 O 0.88000 0.84467 0.74170 1.00000
  O8 O 0.10297 0.13831 0.25830 1.00000
  O9 O 0.67963 0.43765 0.53879 1.00000
  O10 O 0.89886 0.14084 0.46121 1.00000
  O11 O 0.68765 0.42963 0.03879 1.00000
  O12 O 0.39084 0.64886 0.96121 1.00000
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