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U12MnFe

Alexandria ALEX

Alex-ID: agm024155000 · Space group: I422 (#97)

Basic Information

Formula
U12MnFe
Alex-ID
agm024155000
Elements
3
Sites
14
Space group
I422 (#97)
Crystal system
tetragonal
Volume
270.79
ų
Cell a
7.6403
Å
Cell b
7.6403
Å
Cell c
7.6403
Å
α angle
96.81
°
β angle
96.81
°
γ angle
139.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U12MnFe
U
12.00 · 85.7%
Mn
1.00 · 7.1%
Fe
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
0.0132
eV/atom
Corrected total energy
-152.9049
eV
Raw total energy
-152.9049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.8165
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

ABC12_16_spg97

Decomposition

U2MnFe2 UMn U

Computed at

2024-12-03 11:16:59

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: agm024155000).

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 agm024155000
data_agm024155000
_cell_length_a     7.64026
_cell_length_b     7.64026
_cell_length_c     7.64026
_cell_angle_alpha  96.81384
_cell_angle_beta   96.81384
_cell_angle_gamma  139.70391
_cell_volume       270.78688
_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 0.15634 0.84366 0.50000 1.00000
  U2 U 0.34366 0.65634 0.50000 1.00000
  U3 U 0.65634 0.15634 0.31268 1.00000
  U4 U 0.84366 0.34366 0.68732 1.00000
  U5 U 0.96740 0.64979 0.11842 1.00000
  U6 U 0.53137 0.84898 0.88158 1.00000
  U7 U 0.46863 0.35021 0.31762 1.00000
  U8 U 0.03260 0.15102 0.68238 1.00000
  U9 U 0.64979 0.53137 0.68238 1.00000
  U10 U 0.84898 0.96740 0.31762 1.00000
  U11 U 0.35021 0.03260 0.88158 1.00000
  U12 U 0.15102 0.46863 0.11842 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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