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U2Zn2Fe3

Alexandria ALEX

Alex-ID: agm009084253 · Space group: C2/m (#12)

Basic Information

Formula
U2Zn2Fe3
Alex-ID
agm009084253
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.12
ų
Cell a
4.6913
Å
Cell b
4.6913
Å
Cell c
7.6926
Å
α angle
78.74
°
β angle
78.74
°
γ angle
40.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Zn2Fe3
U
2.00 · 28.6%
Zn
2.00 · 28.6%
Fe
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.0528
eV/atom
Corrected total energy
-50.8905
eV
Raw total energy
-50.8905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
7.6366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

UZn2Fe U(Zn10Fe)2 U2Fe3

Computed at

2024-03-04 15:58:25.359474

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: agm009084253).

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 agm009084253
data_agm009084253
_cell_length_a     4.69133
_cell_length_b     4.69133
_cell_length_c     7.69257
_cell_angle_alpha  78.73803
_cell_angle_beta   78.73803
_cell_angle_gamma  40.76514
_cell_volume       108.12207
_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 0.63404 0.63404 0.68482 1.00000
  U2 U 0.36596 0.36596 0.31518 1.00000
  Zn1 Zn 0.13290 0.13290 0.04174 1.00000
  Zn2 Zn 0.86710 0.86710 0.95826 1.00000
  Fe1 Fe 0.31786 0.31786 0.71539 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.68214 0.68214 0.28461 1.00000
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