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U3Mn2

Alexandria ALEX

Alex-ID: agm010169045 · Space group: R-3 (#148)

Basic Information

Formula
U3Mn2
Alex-ID
agm010169045
Elements
2
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
259.90
ų
Cell a
7.0606
Å
Cell b
7.0606
Å
Cell c
7.0606
Å
α angle
61.98
°
β angle
61.98
°
γ angle
61.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Mn2
U
9.00 · 60.0%
Mn
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2197
eV/atom
Formation energy
0.1700
eV/atom
Corrected total energy
-154.0603
eV
Raw total energy
-154.0603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
31.8001
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

A2B3_797_spg148

Decomposition

UMn U

Computed at

2024-03-17 13:07:46.908856

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: agm010169045).

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 agm010169045
data_agm010169045
_cell_length_a     7.06064
_cell_length_b     7.06064
_cell_length_c     7.06064
_cell_angle_alpha  61.97556
_cell_angle_beta   61.97556
_cell_angle_gamma  61.97556
_cell_volume       259.89547
_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 0.00000 0.00000 1.00000
  U2 U 0.19948 0.19948 0.19948 1.00000
  U3 U 0.80052 0.80052 0.80052 1.00000
  U4 U 0.14879 0.35091 0.63946 1.00000
  U5 U 0.35091 0.63946 0.14879 1.00000
  U6 U 0.63946 0.14879 0.35091 1.00000
  U7 U 0.85121 0.64909 0.36054 1.00000
  U8 U 0.64909 0.36054 0.85121 1.00000
  U9 U 0.36054 0.85121 0.64909 1.00000
  Mn1 Mn 0.45884 0.11150 0.80286 1.00000
  Mn2 Mn 0.11150 0.80286 0.45884 1.00000
  Mn3 Mn 0.80286 0.45884 0.11150 1.00000
  Mn4 Mn 0.54116 0.88850 0.19714 1.00000
  Mn5 Mn 0.88850 0.19714 0.54116 1.00000
  Mn6 Mn 0.19714 0.54116 0.88850 1.00000
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