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U2MnNi9

Alexandria ALEX

Alex-ID: agm003538892 · Space group: R-3m (#166)

Basic Information

Formula
U2MnNi9
Alex-ID
agm003538892
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.35
ų
Cell a
4.7972
Å
Cell b
4.7972
Å
Cell c
8.5566
Å
α angle
73.72
°
β angle
73.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2MnNi9
U
2.00 · 16.7%
Mn
1.00 · 8.3%
Ni
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.1151
eV/atom
Corrected total energy
-85.1821
eV
Raw total energy
-85.1821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8992
Total magnetisation
1.5778
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

UNi5 Mn UNi

Computed at

2022-03-19 00:12:41.079851

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: agm003538892).

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 agm003538892
data_agm003538892
_cell_length_a     4.79723
_cell_length_b     4.79723
_cell_length_c     8.55659
_cell_angle_alpha  73.72046
_cell_angle_beta   73.72046
_cell_angle_gamma  60.00000
_cell_volume       161.35377
_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 0.86186 0.86186 0.41441 1.00000
  U2 U 0.13814 0.13814 0.58559 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66705 0.66705 0.99886 1.00000
  Ni2 Ni 0.33295 0.33295 0.00114 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.41733 0.41733 0.24701 1.00000
  Ni5 Ni 0.91832 0.41733 0.24701 1.00000
  Ni6 Ni 0.41733 0.91832 0.24701 1.00000
  Ni7 Ni 0.58267 0.58267 0.75299 1.00000
  Ni8 Ni 0.58267 0.08168 0.75299 1.00000
  Ni9 Ni 0.08168 0.58267 0.75299 1.00000
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