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K2LiLa4O7

Alexandria ALEX

Alex-ID: agm005237092 · Space group: P1 (#1)

Basic Information

Formula
K2LiLa4O7
Alex-ID
agm005237092
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
278.21
ų
Cell a
6.2297
Å
Cell b
6.4308
Å
Cell c
7.9792
Å
α angle
82.41
°
β angle
91.15
°
γ angle
118.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiLa4O7
K
2.00 · 14.3%
Li
1.00 · 7.1%
La
4.00 · 28.6%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
-2.9942
eV/atom
Corrected total energy
-100.4543
eV
Raw total energy
-95.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6512
eV
DOS at Fermi level
1.7663
Total magnetisation
-0.8922
μB

Additional Information

Prototype ID

AB2C4D7_87_spg1

Decomposition

KLaO2 Li2O La2O3 K

Computed at

2024-10-06 04:13:46

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: agm005237092).

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 agm005237092
data_agm005237092
_cell_length_a     6.22967
_cell_length_b     6.43081
_cell_length_c     7.97921
_cell_angle_alpha  82.40857
_cell_angle_beta   91.15185
_cell_angle_gamma  118.46681
_cell_volume       278.21217
_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 0.28762 0.50255 0.92531 1.00000
  K2 K 0.55277 0.09341 0.02291 1.00000
  Li1 Li 0.78448 0.65070 0.18212 1.00000
  La1 La 0.03927 0.10291 0.30880 1.00000
  La2 La 0.97043 0.91560 0.76414 1.00000
  La3 La 0.34908 0.68812 0.48324 1.00000
  La4 La 0.66651 0.33085 0.52676 1.00000
  O1 O 0.99550 0.72124 0.38471 1.00000
  O2 O 0.02076 0.26968 0.59151 1.00000
  O3 O 0.95001 0.99127 0.03568 1.00000
  O4 O 0.43782 0.44597 0.29914 1.00000
  O5 O 0.61661 0.60963 0.67979 1.00000
  O6 O 0.35056 0.95889 0.68740 1.00000
  O7 O 0.64516 0.05231 0.34180 1.00000
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