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U12MnOs5

Alexandria ALEX

Alex-ID: agm068258693 · Space group: P6mm (#183)

Basic Information

Formula
U12MnOs5
Alex-ID
agm068258693
Elements
3
Sites
18
Space group
P6mm (#183)
Crystal system
hexagonal
Volume
321.66
ų
Cell a
5.5545
Å
Cell b
8.1773
Å
Cell c
8.1774
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U12MnOs5
U
12.00 · 66.7%
Mn
1.00 · 5.6%
Os
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.1043
eV/atom
Corrected total energy
-202.6538
eV
Raw total energy
-202.6538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1764
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB5C12_76_spg191

Decomposition

U UMn U2Os

Computed at

2024-10-09 09:08:19.841944

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: agm068258693).

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 agm068258693
data_agm068258693
_cell_length_a     5.55445
_cell_length_b     8.17733
_cell_length_c     8.17736
_cell_angle_alpha  119.99916
_cell_angle_beta   90.00027
_cell_angle_gamma  90.00160
_cell_volume       321.66225
_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
  U1 U 0.25367 0.32758 0.32758 1.00000
  U2 U 0.75834 0.66983 0.66980 1.00000
  U3 U 0.25357 0.67251 0.67249 1.00000
  U4 U 0.75823 0.33017 0.33018 1.00000
  U5 U 0.25356 0.99999 0.32751 1.00000
  U6 U 0.75824 0.66981 0.99998 1.00000
  U7 U 0.25356 0.32754 0.00002 1.00000
  U8 U 0.75824 0.00003 0.66982 1.00000
  U9 U 0.75833 0.33021 0.00002 1.00000
  U10 U 0.75833 0.99999 0.33019 1.00000
  U11 U 0.25367 0.00002 0.67242 1.00000
  U12 U 0.25367 0.67241 0.99998 1.00000
  Mn1 Mn 0.10192 0.00001 1.00000 1.00000
  Os1 Os 0.58218 0.00001 1.00000 1.00000
  Os2 Os 0.43506 0.33335 0.66666 1.00000
  Os3 Os 0.43508 0.66668 0.33334 1.00000
  Os4 Os 0.93723 0.33334 0.66666 1.00000
  Os5 Os 0.93724 0.66667 0.33334 1.00000
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