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UZnFe

Alexandria ALEX

Alex-ID: agm005679227 · Space group: P2_1/c (#14)

Basic Information

Formula
UZnFe
Alex-ID
agm005679227
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
208.68
ų
Cell a
5.8413
Å
Cell b
5.5457
Å
Cell c
6.4484
Å
α angle
90.00
°
β angle
92.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZnFe
U
4.00 · 33.3%
Zn
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.0907
eV/atom
Corrected total energy
-85.2050
eV
Raw total energy
-85.2050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
13.4955
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

UZnFe

Computed at

2023-06-17 08:33:39.061603

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: agm005679227).

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 agm005679227
data_agm005679227
_cell_length_a     5.84125
_cell_length_b     5.54567
_cell_length_c     6.44835
_cell_angle_alpha  90.00000
_cell_angle_beta   92.52560
_cell_angle_gamma  90.00000
_cell_volume       208.68259
_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 0.81853 0.61487 0.40277 1.00000
  U2 U 0.18147 0.38513 0.59723 1.00000
  U3 U 0.31853 0.88513 0.90277 1.00000
  U4 U 0.68147 0.11487 0.09723 1.00000
  Zn1 Zn 0.81546 0.62441 0.88386 1.00000
  Zn2 Zn 0.18454 0.37559 0.11614 1.00000
  Zn3 Zn 0.68454 0.12441 0.61614 1.00000
  Zn4 Zn 0.31546 0.87559 0.38386 1.00000
  Fe1 Fe 0.95202 0.12099 0.32971 1.00000
  Fe2 Fe 0.45202 0.37901 0.82971 1.00000
  Fe3 Fe 0.04798 0.87901 0.67029 1.00000
  Fe4 Fe 0.54798 0.62099 0.17029 1.00000
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