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LaCO4

Alexandria ALEX

Alex-ID: agm003733643 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
LaCO4
Alex-ID
agm003733643
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
151.06
ų
Cell a
5.8376
Å
Cell b
5.8376
Å
Cell c
5.8376
Å
α angle
105.79
°
β angle
105.79
°
γ angle
117.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCO4
La
2.00 · 16.7%
C
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2526
eV/atom
Formation energy
-2.3973
eV/atom
Corrected total energy
-96.7357
eV
Raw total energy
-91.1174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2040
Total magnetisation
2.0588
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

La2CO5 La(CO3)2 LaO3

Computed at

2022-04-21 17:41:04.514206

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: agm003733643).

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 agm003733643
data_agm003733643
_cell_length_a     5.83758
_cell_length_b     5.83758
_cell_length_c     5.83758
_cell_angle_alpha  105.78804
_cell_angle_beta   105.78804
_cell_angle_gamma  117.11908
_cell_volume       151.06363
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  C1 C 0.25000 0.75000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  O1 O 0.22418 0.88484 0.33934 1.00000
  O2 O 0.54551 0.88484 0.66066 1.00000
  O3 O 0.63484 0.79551 0.16066 1.00000
  O4 O 0.52582 0.36516 0.16066 1.00000
  O5 O 0.63484 0.47418 0.83934 1.00000
  O6 O 0.11516 0.45449 0.33934 1.00000
  O7 O 0.20449 0.36516 0.83934 1.00000
  O8 O 0.11516 0.77582 0.66066 1.00000
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