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U6Mn

Alexandria ALEX

Alex-ID: agm005281271 · Space group: I4/mcm (#140)

Basic Information

Formula
U6Mn
Alex-ID
agm005281271
Elements
2
Sites
14
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
271.53
ų
Cell a
7.6422
Å
Cell b
7.6422
Å
Cell c
7.6422
Å
α angle
96.85
°
β angle
96.85
°
γ angle
139.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6Mn
U
12.00 · 85.7%
Mn
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-153.3887
eV
Raw total energy
-153.3887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
36.4506
Total magnetisation
-0.0045
μB

Additional Information

Prototype ID

AB6_115_spg140

Decomposition

UMn U

Computed at

2023-05-06 17:57:33.903220

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: agm005281271).

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 agm005281271
data_agm005281271
_cell_length_a     7.64221
_cell_length_b     7.64221
_cell_length_c     7.64221
_cell_angle_alpha  96.85109
_cell_angle_beta   96.85109
_cell_angle_gamma  139.58967
_cell_volume       271.53237
_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 0.90664 0.40664 0.31328 1.00000
  U2 U 0.09336 0.59336 0.68672 1.00000
  U3 U 0.59336 0.90664 0.50000 1.00000
  U4 U 0.40664 0.09336 0.50000 1.00000
  U5 U 0.09854 0.21826 0.31680 1.00000
  U6 U 0.90146 0.78174 0.68320 1.00000
  U7 U 0.40146 0.71826 0.11972 1.00000
  U8 U 0.59854 0.28174 0.88028 1.00000
  U9 U 0.21826 0.90146 0.11972 1.00000
  U10 U 0.78174 0.09854 0.88028 1.00000
  U11 U 0.71826 0.59854 0.31680 1.00000
  U12 U 0.28174 0.40146 0.68320 1.00000
  Mn1 Mn 0.25000 0.25000 0.00000 1.00000
  Mn2 Mn 0.75000 0.75000 0.00000 1.00000
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