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K2UMn2O6

Alexandria ALEX

Alex-ID: agm004577348 · Space group: C2/m (#12)

Basic Information

Formula
K2UMn2O6
Alex-ID
agm004577348
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.69
ų
Cell a
5.4329
Å
Cell b
5.4329
Å
Cell c
6.6447
Å
α angle
98.68
°
β angle
98.68
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UMn2O6
K
2.00 · 18.2%
U
1.00 · 9.1%
Mn
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.5044
eV/atom
Formation energy
-2.1578
eV/atom
Corrected total energy
-85.3169
eV
Raw total energy
-77.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
4.6301
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2UO4 MnO

Computed at

2022-06-24 14:54:54.275769

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: agm004577348).

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 agm004577348
data_agm004577348
_cell_length_a     5.43289
_cell_length_b     5.43289
_cell_length_c     6.64475
_cell_angle_alpha  98.68474
_cell_angle_beta   98.68474
_cell_angle_gamma  120.12561
_cell_volume       161.68521
_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 0.82743 0.17257 0.00000 1.00000
  K2 K 0.17257 0.82743 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.33599 0.66401 0.50000 1.00000
  Mn2 Mn 0.66401 0.33599 0.50000 1.00000
  O1 O 0.72118 0.72118 0.67387 1.00000
  O2 O 0.05957 0.40908 0.66903 1.00000
  O3 O 0.27882 0.27882 0.32613 1.00000
  O4 O 0.40908 0.05957 0.66903 1.00000
  O5 O 0.94043 0.59092 0.33097 1.00000
  O6 O 0.59092 0.94043 0.33097 1.00000
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