Navigation

HEAS Data Platform · Materials Science Database

KNdMnWO6

Alexandria ALEX

Alex-ID: agm005256428 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KNdMnWO6
Alex-ID
agm005256428
Elements
5
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
269.12
ų
Cell a
5.7549
Å
Cell b
5.6641
Å
Cell c
8.2565
Å
α angle
89.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNdMnWO6
K
2.00 · 10.0%
Nd
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
-2.6486
eV/atom
Corrected total energy
-168.4653
eV
Raw total energy
-147.9741
eV

Electronic Structure

Indirect band gap
2.6465
eV
Direct band gap
2.8395
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

KNdMnWO6

Computed at

2023-05-08 11:13:29.782727

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: agm005256428).

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 agm005256428
data_agm005256428
_cell_length_a     5.75489
_cell_length_b     5.66409
_cell_length_c     8.25648
_cell_angle_alpha  89.51671
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.12013
_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 0.24715 0.75490 0.00196 1.00000
  K2 K 0.74715 0.24510 0.99804 1.00000
  Nd1 Nd 0.17842 0.74512 0.50112 1.00000
  Nd2 Nd 0.67842 0.25488 0.49888 1.00000
  Mn1 Mn 0.22319 0.25310 0.24361 1.00000
  Mn2 Mn 0.72319 0.74690 0.75639 1.00000
  W1 W 0.23096 0.23886 0.74854 1.00000
  W2 W 0.73096 0.76114 0.25146 1.00000
  O1 O 0.96552 0.44760 0.68843 1.00000
  O2 O 0.46552 0.55240 0.31157 1.00000
  O3 O 0.93358 0.48309 0.31235 1.00000
  O4 O 0.43358 0.51691 0.68765 1.00000
  O5 O 0.54100 0.03682 0.24529 1.00000
  O6 O 0.04100 0.96318 0.75471 1.00000
  O7 O 0.51651 0.06034 0.75800 1.00000
  O8 O 0.01651 0.93966 0.24200 1.00000
  O9 O 0.25812 0.16509 0.50447 1.00000
  O10 O 0.75812 0.83491 0.49553 1.00000
  O11 O 0.22214 0.29229 0.97286 1.00000
  O12 O 0.72214 0.70771 0.02714 1.00000
Get direct link