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KLaMnWO6

Alexandria ALEX

Alex-ID: agm005265659 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KLaMnWO6
Alex-ID
agm005265659
Elements
5
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
272.22
ų
Cell a
5.7574
Å
Cell b
5.7255
Å
Cell c
8.2582
Å
α angle
89.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLaMnWO6
K
2.00 · 10.0%
La
2.00 · 10.0%
Mn
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6850
eV/atom
Corrected total energy
-169.5029
eV
Raw total energy
-149.0118
eV

Electronic Structure

Indirect band gap
2.4764
eV
Direct band gap
2.7266
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

KLaMnWO6

Computed at

2023-05-08 11:19:35.677116

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: agm005265659).

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 agm005265659
data_agm005265659
_cell_length_a     5.75738
_cell_length_b     5.72551
_cell_length_c     8.25818
_cell_angle_alpha  89.59075
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.21539
_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 0.24279 0.75730 0.00078 1.00000
  K2 K 0.74279 0.24270 0.99922 1.00000
  La1 La 0.19350 0.75098 0.50024 1.00000
  La2 La 0.69350 0.24902 0.49976 1.00000
  Mn1 Mn 0.22544 0.25452 0.24210 1.00000
  Mn2 Mn 0.72544 0.74548 0.75790 1.00000
  W1 W 0.23086 0.24280 0.74997 1.00000
  W2 W 0.73086 0.75720 0.25003 1.00000
  O1 O 0.97098 0.45676 0.69368 1.00000
  O2 O 0.47098 0.54324 0.30632 1.00000
  O3 O 0.94000 0.48814 0.30665 1.00000
  O4 O 0.44000 0.51186 0.69335 1.00000
  O5 O 0.52908 0.02260 0.24619 1.00000
  O6 O 0.02908 0.97740 0.75381 1.00000
  O7 O 0.50689 0.05068 0.75667 1.00000
  O8 O 0.00689 0.94932 0.24333 1.00000
  O9 O 0.25211 0.17577 0.50525 1.00000
  O10 O 0.75211 0.82423 0.49475 1.00000
  O11 O 0.22495 0.29301 0.97457 1.00000
  O12 O 0.72495 0.70699 0.02543 1.00000
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