Navigation

HEAS Data Platform · Materials Science Database

U8MnAl6

Alexandria ALEX

Alex-ID: agm072331702 · Space group: R-3 (#148)

Basic Information

Formula
U8MnAl6
Alex-ID
agm072331702
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
296.44
ų
Cell a
6.9897
Å
Cell b
6.9897
Å
Cell c
6.9897
Å
α angle
71.12
°
β angle
71.12
°
γ angle
71.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8MnAl6
U
8.00 · 53.3%
Mn
1.00 · 6.7%
Al
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1892
eV/atom
Formation energy
0.0278
eV/atom
Corrected total energy
-121.5317
eV
Raw total energy
-121.5317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.1427
Total magnetisation
2.7376
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

UMnAl2 U UAl

Computed at

2024-10-05 03:56:45.891420

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: agm072331702).

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 agm072331702
data_agm072331702
_cell_length_a     6.98970
_cell_length_b     6.98970
_cell_length_c     6.98970
_cell_angle_alpha  71.11614
_cell_angle_beta   71.11614
_cell_angle_gamma  71.11614
_cell_volume       296.43788
_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 0.74587 0.74587 0.74587 1.00000
  U2 U 0.25413 0.25413 0.25413 1.00000
  U3 U 0.11701 0.61018 0.98812 1.00000
  U4 U 0.61018 0.98812 0.11701 1.00000
  U5 U 0.98812 0.11701 0.61018 1.00000
  U6 U 0.88299 0.38982 0.01188 1.00000
  U7 U 0.38982 0.01188 0.88299 1.00000
  U8 U 0.01188 0.88299 0.38982 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.78366 0.55712 0.38987 1.00000
  Al2 Al 0.55712 0.38987 0.78366 1.00000
  Al3 Al 0.38987 0.78366 0.55712 1.00000
  Al4 Al 0.21634 0.44288 0.61013 1.00000
  Al5 Al 0.44288 0.61013 0.21634 1.00000
  Al6 Al 0.61013 0.21634 0.44288 1.00000
Get direct link