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U2Mn5Se

Alexandria ALEX

Alex-ID: agm012885341 · Space group: C2/m (#12)

Basic Information

Formula
U2Mn5Se
Alex-ID
agm012885341
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.56
ų
Cell a
5.7024
Å
Cell b
5.7024
Å
Cell c
9.8547
Å
α angle
63.61
°
β angle
63.61
°
γ angle
60.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Mn5Se
U
4.00 · 25.0%
Mn
10.00 · 62.5%
Se
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4777
eV/atom
Formation energy
0.1694
eV/atom
Corrected total energy
-141.1192
eV
Raw total energy
-141.1192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.7207
Total magnetisation
7.6908
μB

Additional Information

Prototype ID

AB2C5_2613_spg12

Decomposition

U2Se Mn

Computed at

2024-06-24 11:45:49.088587

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: agm012885341).

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 agm012885341
data_agm012885341
_cell_length_a     5.70241
_cell_length_b     5.70241
_cell_length_c     9.85470
_cell_angle_alpha  63.60960
_cell_angle_beta   63.60960
_cell_angle_gamma  60.71158
_cell_volume       239.55536
_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 0.00000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.50000 1.00000
  U4 U 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.78747 0.28514 0.75211 1.00000
  Mn4 Mn 0.28514 0.78747 0.75211 1.00000
  Mn5 Mn 0.71486 0.21253 0.24789 1.00000
  Mn6 Mn 0.21253 0.71486 0.24789 1.00000
  Mn7 Mn 0.25145 0.25145 0.77524 1.00000
  Mn8 Mn 0.21910 0.21910 0.23840 1.00000
  Mn9 Mn 0.78090 0.78090 0.76160 1.00000
  Mn10 Mn 0.74855 0.74855 0.22476 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
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