Navigation

HEAS Data Platform · Materials Science Database

UZn11Fe

Alexandria ALEX

Alex-ID: agm005702848 · Space group: C2/m (#12)

Basic Information

Formula
UZn11Fe
Alex-ID
agm005702848
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.92
ų
Cell a
5.1069
Å
Cell b
6.7450
Å
Cell c
6.8394
Å
α angle
81.79
°
β angle
68.08
°
γ angle
67.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn11Fe
U
1.00 · 7.7%
Zn
11.00 · 84.6%
Fe
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-33.8193
eV
Raw total energy
-33.8193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.9875
Total magnetisation
4.8532
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

UZn2Fe U(Zn10Fe)2 U2Zn17

Computed at

2023-06-29 14:59:16.668963

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: agm005702848).

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 agm005702848
data_agm005702848
_cell_length_a     5.10690
_cell_length_b     6.74502
_cell_length_c     6.83937
_cell_angle_alpha  81.78541
_cell_angle_beta   68.07790
_cell_angle_gamma  67.49867
_cell_volume       201.91661
_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 0.28682 0.21950 0.21557 1.00000
  Zn2 Zn 0.71318 0.78050 0.78443 1.00000
  Zn3 Zn 0.49761 0.78050 0.21557 1.00000
  Zn4 Zn 0.50239 0.21950 0.78443 1.00000
  Zn5 Zn 0.36978 0.64176 0.65648 1.00000
  Zn6 Zn 0.63022 0.35824 0.34352 1.00000
  Zn7 Zn 0.97374 0.35824 0.65648 1.00000
  Zn8 Zn 0.02626 0.64176 0.34352 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Get direct link