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U6Mn2Re

Alexandria ALEX

Alex-ID: agm017012657 · Space group: Fmmm (#69)

Basic Information

Formula
U6Mn2Re
Alex-ID
agm017012657
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
160.10
ų
Cell a
8.1230
Å
Cell b
6.3660
Å
Cell c
6.1041
Å
α angle
81.26
°
β angle
50.77
°
γ angle
47.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6Mn2Re
U
6.00 · 66.7%
Mn
2.00 · 22.2%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-98.2915
eV
Raw total energy
-98.2915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_370_spg12

Decomposition

UMn U U2Re

Computed at

2024-09-04 23:24:24.808084

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: agm017012657).

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 agm017012657
data_agm017012657
_cell_length_a     8.12298
_cell_length_b     6.36602
_cell_length_c     6.10408
_cell_angle_alpha  81.26456
_cell_angle_beta   50.77001
_cell_angle_gamma  47.96543
_cell_volume       160.09633
_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 0.44408 0.15761 0.84239 1.00000
  U2 U 0.55592 0.84239 0.15761 1.00000
  U3 U 0.84239 0.55592 0.44408 1.00000
  U4 U 0.19215 0.80785 0.19215 1.00000
  U5 U 0.15761 0.44408 0.55592 1.00000
  U6 U 0.80785 0.19215 0.80785 1.00000
  Mn1 Mn 0.88791 0.88791 0.11209 1.00000
  Mn2 Mn 0.11209 0.11209 0.88791 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
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