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U3Mn2Ni

Alexandria ALEX

Alex-ID: agm017194117 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
U3Mn2Ni
Alex-ID
agm017194117
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
383.39
ų
Cell a
4.3723
Å
Cell b
7.4952
Å
Cell c
11.6988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Mn2Ni
U
12.00 · 50.0%
Mn
8.00 · 33.3%
Ni
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.0189
eV/atom
Corrected total energy
-232.4040
eV
Raw total energy
-232.4040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
39.3639
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB2C3_1912_spg62

Decomposition

U2MnNi UMn

Computed at

2025-04-14 23:02:23

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: agm017194117).

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 agm017194117
data_agm017194117
_cell_length_a     4.37235
_cell_length_b     7.49522
_cell_length_c     11.69885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.39151
_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 0.18931 0.06209 1.00000
  U2 U 0.50000 0.31080 0.93809 1.00000
  U3 U 0.50000 0.68920 0.43809 1.00000
  U4 U 0.00000 0.81069 0.56209 1.00000
  U5 U 0.00000 0.45391 0.22296 1.00000
  U6 U 0.50000 0.04611 0.77720 1.00000
  U7 U 0.50000 0.95389 0.27720 1.00000
  U8 U 0.00000 0.54609 0.72296 1.00000
  U9 U 0.00000 0.14087 0.37735 1.00000
  U10 U 0.50000 0.35903 0.62281 1.00000
  U11 U 0.50000 0.64097 0.12281 1.00000
  U12 U 0.00000 0.85913 0.87735 1.00000
  Mn1 Mn 0.00000 0.46062 0.48233 1.00000
  Mn2 Mn 0.50000 0.03927 0.51784 1.00000
  Mn3 Mn 0.50000 0.96073 0.01784 1.00000
  Mn4 Mn 0.00000 0.53938 0.98233 1.00000
  Mn5 Mn 0.00000 0.72791 0.31629 1.00000
  Mn6 Mn 0.50000 0.77203 0.68387 1.00000
  Mn7 Mn 0.50000 0.22797 0.18387 1.00000
  Mn8 Mn 0.00000 0.27209 0.81629 1.00000
  Ni1 Ni 0.00000 0.83792 0.11677 1.00000
  Ni2 Ni 0.50000 0.66222 0.88343 1.00000
  Ni3 Ni 0.50000 0.33778 0.38343 1.00000
  Ni4 Ni 0.00000 0.16208 0.61677 1.00000
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