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KLaCO4

Alexandria ALEX

Alex-ID: agm005274574 · Space group: Pcca (#54)

Alexandria Database API

Basic Information

Formula
KLaCO4
Alex-ID
agm005274574
Elements
4
Sites
28
Space group
Pcca (#54)
Crystal system
orthorhombic
Volume
611.72
ų
Cell a
5.9480
Å
Cell b
5.9441
Å
Cell c
17.3022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLaCO4
K
4.00 · 14.3%
La
4.00 · 14.3%
C
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.8661
eV/atom
Formation energy
-1.9178
eV/atom
Corrected total energy
-194.0435
eV
Raw total energy
-182.8069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.0066
Total magnetisation
7.9998
μB

Additional Information

Prototype ID

ABCD4_377_spg54

Decomposition

La2CO5 K2CO3

Computed at

2023-05-11 07:23:58.102919

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: agm005274574).

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 agm005274574
data_agm005274574
_cell_length_a     5.94801
_cell_length_b     5.94405
_cell_length_c     17.30217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       611.72273
_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
  K1 K 0.75000 0.50000 0.42289 1.00000
  K2 K 0.25000 0.50000 0.57711 1.00000
  K3 K 0.75000 0.00000 0.57711 1.00000
  K4 K 0.25000 0.00000 0.42289 1.00000
  La1 La 0.25000 0.50000 0.93198 1.00000
  La2 La 0.75000 0.50000 0.06802 1.00000
  La3 La 0.75000 0.00000 0.93198 1.00000
  La4 La 0.25000 0.00000 0.06802 1.00000
  C1 C 0.75000 0.50000 0.22743 1.00000
  C2 C 0.25000 0.50000 0.77257 1.00000
  C3 C 0.25000 0.00000 0.22743 1.00000
  C4 C 0.75000 0.00000 0.77257 1.00000
  O1 O 0.25000 0.00000 0.57452 1.00000
  O2 O 0.75000 0.00000 0.42548 1.00000
  O3 O 0.38545 0.86525 0.19522 1.00000
  O4 O 0.61455 0.36525 0.19522 1.00000
  O5 O 0.38545 0.63475 0.80478 1.00000
  O6 O 0.11455 0.13475 0.19522 1.00000
  O7 O 0.50827 0.75000 0.00000 1.00000
  O8 O 0.00827 0.75000 0.00000 1.00000
  O9 O 0.61455 0.13475 0.80478 1.00000
  O10 O 0.88545 0.86525 0.80478 1.00000
  O11 O 0.25000 0.50000 0.42548 1.00000
  O12 O 0.99173 0.25000 0.00000 1.00000
  O13 O 0.75000 0.50000 0.57452 1.00000
  O14 O 0.11455 0.36525 0.80478 1.00000
  O15 O 0.49173 0.25000 0.00000 1.00000
  O16 O 0.88545 0.63475 0.19522 1.00000
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