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U2Mn5AlB2

Alexandria ALEX

Alex-ID: agm010835697 · Space group: P4/mbm (#127)

Basic Information

Formula
U2Mn5AlB2
Alex-ID
agm010835697
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
249.56
ų
Cell a
9.1018
Å
Cell b
9.1018
Å
Cell c
3.0125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Mn5AlB2
U
4.00 · 20.0%
Mn
10.00 · 50.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.3079
eV/atom
Corrected total energy
-177.2063
eV
Raw total energy
-177.2063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1413
Total magnetisation
4.7216
μB

Additional Information

Prototype ID

AB2C2D5_47_spg127

Decomposition

U2Mn3Al2 Mn2B UB2 U

Computed at

2024-03-10 02:18:38.625899

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: agm010835697).

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 agm010835697
data_agm010835697
_cell_length_a     9.10182
_cell_length_b     9.10182
_cell_length_c     3.01249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.56463
_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 0.32403 0.82403 0.00000 1.00000
  U2 U 0.67597 0.17597 0.00000 1.00000
  U3 U 0.82403 0.67597 0.00000 1.00000
  U4 U 0.17597 0.32403 0.00000 1.00000
  Mn1 Mn 0.42652 0.27728 0.50000 1.00000
  Mn2 Mn 0.57348 0.72272 0.50000 1.00000
  Mn3 Mn 0.92652 0.22272 0.50000 1.00000
  Mn4 Mn 0.07348 0.77728 0.50000 1.00000
  Mn5 Mn 0.72272 0.42652 0.50000 1.00000
  Mn6 Mn 0.27728 0.57348 0.50000 1.00000
  Mn7 Mn 0.77728 0.92652 0.50000 1.00000
  Mn8 Mn 0.22272 0.07348 0.50000 1.00000
  Mn9 Mn 0.50000 0.00000 0.50000 1.00000
  Mn10 Mn 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.87953 0.37953 0.00000 1.00000
  B2 B 0.12047 0.62047 0.00000 1.00000
  B3 B 0.37953 0.12047 0.00000 1.00000
  B4 B 0.62047 0.87953 0.00000 1.00000
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