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CsUMnO6

Alexandria ALEX

Alex-ID: agm005069751 · Space group: P312 (#149)

Basic Information

Formula
CsUMnO6
Alex-ID
agm005069751
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
169.96
ų
Cell a
5.3870
Å
Cell b
5.3869
Å
Cell c
6.7656
Å
α angle
90.01
°
β angle
89.99
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsUMnO6
Cs
1.00 · 11.1%
U
1.00 · 11.1%
Mn
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
-2.5314
eV/atom
Corrected total energy
-73.8456
eV
Raw total energy
-67.9510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
6.1278
Total magnetisation
1.9699
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

CsMn8O16 Cs2U2O7 CsO12 UO3

Computed at

2022-12-17 20:48:28.239917

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: agm005069751).

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 agm005069751
data_agm005069751
_cell_length_a     5.38695
_cell_length_b     5.38693
_cell_length_c     6.76556
_cell_angle_alpha  90.00905
_cell_angle_beta   89.99090
_cell_angle_gamma  59.96133
_cell_volume       169.96116
_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
  Cs1 Cs 0.99964 0.99967 1.00000 1.00000
  U1 U 0.66657 0.66659 0.50001 1.00000
  Mn1 Mn 0.33332 0.33336 0.49997 1.00000
  O1 O 0.01857 0.37263 0.34062 1.00000
  O2 O 0.37260 0.01862 0.65936 1.00000
  O3 O 0.60856 0.37311 0.65945 1.00000
  O4 O 0.01808 0.60936 0.65912 1.00000
  O5 O 0.37308 0.60860 0.34053 1.00000
  O6 O 0.60934 0.01810 0.34086 1.00000
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