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U3Mn2Os7

Alexandria ALEX

Alex-ID: agm024237559 · Space group: R-3m (#166)

Basic Information

Formula
U3Mn2Os7
Alex-ID
agm024237559
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.62
ų
Cell a
8.9931
Å
Cell b
8.9931
Å
Cell c
8.9931
Å
α angle
34.18
°
β angle
34.18
°
γ angle
34.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Mn2Os7
U
3.00 · 25.0%
Mn
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-0.0004
eV/atom
Corrected total energy
-130.8171
eV
Raw total energy
-130.8171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
18.2733
Total magnetisation
8.2762
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Mn24Os5 UMnOs UOs3

Computed at

2025-05-17 01:56:45

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: agm024237559).

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 agm024237559
data_agm024237559
_cell_length_a     8.99306
_cell_length_b     8.99306
_cell_length_c     8.99306
_cell_angle_alpha  34.17504
_cell_angle_beta   34.17504
_cell_angle_gamma  34.17504
_cell_volume       204.62311
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.14107 0.14107 0.14107 1.00000
  U3 U 0.85893 0.85893 0.85893 1.00000
  Mn1 Mn 0.33553 0.33553 0.33553 1.00000
  Mn2 Mn 0.66447 0.66447 0.66447 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.07571 0.58272 0.58272 1.00000
  Os3 Os 0.58272 0.58272 0.07571 1.00000
  Os4 Os 0.58272 0.07571 0.58272 1.00000
  Os5 Os 0.92429 0.41728 0.41728 1.00000
  Os6 Os 0.41728 0.92429 0.41728 1.00000
  Os7 Os 0.41728 0.41728 0.92429 1.00000
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