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KLiAc2O5

Alexandria ALEX

Alex-ID: agm005175752 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
KLiAc2O5
Alex-ID
agm005175752
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
309.85
ų
Cell a
7.1445
Å
Cell b
7.1445
Å
Cell c
7.8975
Å
α angle
116.89
°
β angle
116.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiAc2O5
K
2.00 · 11.1%
Li
2.00 · 11.1%
Ac
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-2.6588
eV/atom
Corrected total energy
-119.9065
eV
Raw total energy
-112.8836
eV

Electronic Structure

Indirect band gap
0.3537
eV
Direct band gap
0.3931
eV
DOS at Fermi level
0.5951
Total magnetisation
4.0255
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

K2O3 Li2O Ac2O3

Computed at

2023-01-09 14:40:25.656094

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: agm005175752).

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 agm005175752
data_agm005175752
_cell_length_a     7.14448
_cell_length_b     7.14448
_cell_length_c     7.89747
_cell_angle_alpha  116.89308
_cell_angle_beta   116.89308
_cell_angle_gamma  90.00000
_cell_volume       309.84826
_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 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Ac1 Ac 0.18169 0.31831 0.00000 1.00000
  Ac2 Ac 0.68169 0.18169 0.00000 1.00000
  Ac3 Ac 0.31831 0.81831 1.00000 1.00000
  Ac4 Ac 0.81831 0.68169 0.00000 1.00000
  O1 O 0.00621 0.50621 0.24747 1.00000
  O2 O 0.75875 0.25875 0.75253 1.00000
  O3 O 0.99379 0.49379 0.75253 1.00000
  O4 O 0.25875 0.99379 0.75253 1.00000
  O5 O 0.49379 0.75875 0.75253 1.00000
  O6 O 0.74125 0.00621 0.24747 1.00000
  O7 O 0.50621 0.24125 0.24747 1.00000
  O8 O 0.24125 0.74125 0.24747 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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