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U2Mn6B

Alexandria ALEX

Alex-ID: agm002255337 · Space group: Fm-3m (#225)

Basic Information

Formula
U2Mn6B
Alex-ID
agm002255337
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
113.02
ų
Cell a
5.4271
Å
Cell b
5.4270
Å
Cell c
5.4270
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Mn6B
B
1.00 · 11.1%
Mn
6.00 · 66.7%
U
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-84.4861
eV
Raw total energy
-84.4861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.1267
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

UMn Mn2B Mn

Computed at

2018-09-30 16:23:49

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: agm002255337).

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 agm002255337
data_agm002255337
_cell_length_a     5.42710
_cell_length_b     5.42701
_cell_length_c     5.42702
_cell_angle_alpha  59.99860
_cell_angle_beta   59.99949
_cell_angle_gamma  59.99945
_cell_volume       113.02288
_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
  B1 B 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.24033 0.75967 0.75967 1.00000
  Mn2 Mn 0.75967 0.75966 0.24034 1.00000
  Mn3 Mn 0.24033 0.75966 0.24034 1.00000
  Mn4 Mn 0.75967 0.24033 0.24033 1.00000
  Mn5 Mn 0.75967 0.24034 0.75966 1.00000
  Mn6 Mn 0.24033 0.24034 0.75966 1.00000
  U1 U 0.25000 0.25000 0.25000 1.00000
  U2 U 0.75000 0.75000 0.75000 1.00000
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