Navigation

HEAS Data Platform · Materials Science Database

U5Mn3

Alexandria ALEX

Alex-ID: agm009407330 · Space group: Pmmn (#59)

Basic Information

Formula
U5Mn3
Alex-ID
agm009407330
Elements
2
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
271.21
ų
Cell a
4.6737
Å
Cell b
5.0577
Å
Cell c
11.4732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5Mn3
U
10.00 · 62.5%
Mn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
0.0442
eV/atom
Corrected total energy
-167.1920
eV
Raw total energy
-167.1920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
29.1892
Total magnetisation
1.7312
μB

Additional Information

Prototype ID

A3B5_1658_spg59

Decomposition

UMn U

Computed at

2024-04-22 19:50:25.317973

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: agm009407330).

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 agm009407330
data_agm009407330
_cell_length_a     4.67375
_cell_length_b     5.05772
_cell_length_c     11.47319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.20943
_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 0.00000 0.82302 0.35831 1.00000
  U2 U 0.50000 0.17698 0.85831 1.00000
  U3 U 0.00000 0.82302 0.64169 1.00000
  U4 U 0.50000 0.17698 0.14169 1.00000
  U5 U 0.50000 0.48662 0.50000 1.00000
  U6 U 0.00000 0.51338 0.00000 1.00000
  U7 U 0.00000 0.93467 0.86632 1.00000
  U8 U 0.50000 0.06533 0.36632 1.00000
  U9 U 0.00000 0.93467 0.13368 1.00000
  U10 U 0.50000 0.06533 0.63368 1.00000
  Mn1 Mn 0.50000 0.58267 0.23262 1.00000
  Mn2 Mn 0.00000 0.41733 0.73262 1.00000
  Mn3 Mn 0.50000 0.58267 0.76738 1.00000
  Mn4 Mn 0.00000 0.41733 0.26738 1.00000
  Mn5 Mn 0.00000 0.32977 0.50000 1.00000
  Mn6 Mn 0.50000 0.67023 0.00000 1.00000
Get direct link