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UMnAu

Alexandria ALEX

Alex-ID: agm005679238 · Space group: P2_1/c (#14)

Basic Information

Formula
UMnAu
Alex-ID
agm005679238
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
230.41
ų
Cell a
6.3865
Å
Cell b
5.3080
Å
Cell c
6.8185
Å
α angle
90.00
°
β angle
94.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMnAu
U
4.00 · 33.3%
Mn
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.0850
eV/atom
Corrected total energy
-95.9600
eV
Raw total energy
-95.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
12.7813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10436_spg64

Decomposition

UMn UAu2 Mn

Computed at

2023-06-17 21:31:25.441415

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: agm005679238).

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 agm005679238
data_agm005679238
_cell_length_a     6.38645
_cell_length_b     5.30799
_cell_length_c     6.81854
_cell_angle_alpha  90.00012
_cell_angle_beta   94.56728
_cell_angle_gamma  90.00005
_cell_volume       230.40928
_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 0.79051 0.62705 0.38582 1.00000
  U2 U 0.20949 0.37295 0.61418 1.00000
  U3 U 0.29051 0.87294 0.88582 1.00000
  U4 U 0.70949 0.12706 0.11418 1.00000
  Mn1 Mn 0.93540 0.13914 0.35250 1.00000
  Mn2 Mn 0.43540 0.36086 0.85250 1.00000
  Mn3 Mn 0.06460 0.86086 0.64750 1.00000
  Mn4 Mn 0.56460 0.63914 0.14750 1.00000
  Au1 Au 0.79887 0.62508 0.84922 1.00000
  Au2 Au 0.20113 0.37492 0.15078 1.00000
  Au3 Au 0.70113 0.12508 0.65078 1.00000
  Au4 Au 0.29887 0.87492 0.34922 1.00000
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