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K4LaPr3O8

Alexandria ALEX

Alex-ID: agm043731442 · Space group: R-3m (#166)

Basic Information

Formula
K4LaPr3O8
Alex-ID
agm043731442
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
298.11
ų
Cell a
7.6208
Å
Cell b
7.6208
Å
Cell c
7.6208
Å
α angle
57.93
°
β angle
57.93
°
γ angle
57.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4LaPr3O8
K
4.00 · 25.0%
La
1.00 · 6.3%
Pr
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9474
eV/atom
Corrected total energy
-110.5127
eV
Raw total energy
-104.8943
eV

Electronic Structure

Indirect band gap
3.6449
eV
Direct band gap
3.6449
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

K4LaPr3O8

Computed at

2024-11-08 13:41:47.919772

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: agm043731442).

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 agm043731442
data_agm043731442
_cell_length_a     7.62083
_cell_length_b     7.62083
_cell_length_c     7.62083
_cell_angle_alpha  57.93187
_cell_angle_beta   57.93187
_cell_angle_gamma  57.93187
_cell_volume       298.10946
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.00000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  O1 O 0.76878 0.27076 0.76878 1.00000
  O2 O 0.76878 0.76878 0.27076 1.00000
  O3 O 0.73086 0.73086 0.73086 1.00000
  O4 O 0.27076 0.76878 0.76878 1.00000
  O5 O 0.72924 0.23122 0.23122 1.00000
  O6 O 0.26914 0.26914 0.26914 1.00000
  O7 O 0.23122 0.23122 0.72924 1.00000
  O8 O 0.23122 0.72924 0.23122 1.00000
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