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UZn3Fe2

Alexandria ALEX

Alex-ID: agm040031997 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
UZn3Fe2
Alex-ID
agm040031997
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
91.77
ų
Cell a
4.9127
Å
Cell b
4.9127
Å
Cell c
4.3905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn3Fe2
U
1.00 · 16.7%
Zn
3.00 · 50.0%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
0.0247
eV/atom
Corrected total energy
-31.9001
eV
Raw total energy
-31.9001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
10.3483
Total magnetisation
1.2402
μB

Additional Information

Prototype ID

AB2C3_237_spg164

Decomposition

Zn9Fe4 U(Zn10Fe)2 U2Fe3

Computed at

2024-09-13 13:57:27.343006

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: agm040031997).

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 agm040031997
data_agm040031997
_cell_length_a     4.91274
_cell_length_b     4.91274
_cell_length_c     4.39051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       91.76832
_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
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.33333 0.66667 0.00000 1.00000
  Fe2 Fe 0.66667 0.33333 0.00000 1.00000
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