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HEAS Data Platform · Materials Science Database

UZn2Fe3

Alexandria ALEX

Alex-ID: agm033496337 · Space group: Cmmm (#65)

Basic Information

Formula
UZn2Fe3
Alex-ID
agm033496337
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
87.41
ų
Cell a
4.9869
Å
Cell b
4.9869
Å
Cell c
4.1589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn2Fe3
U
1.00 · 16.7%
Zn
2.00 · 33.3%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
0.0017
eV/atom
Corrected total energy
-39.2227
eV
Raw total energy
-39.2227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
6.6646
Total magnetisation
2.3876
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

Zn9Fe4 Fe U2Fe3

Computed at

2024-09-13 13:58:46.452341

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: agm033496337).

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 agm033496337
data_agm033496337
_cell_length_a     4.98694
_cell_length_b     4.98694
_cell_length_c     4.15888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.31336
_cell_volume       87.41223
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.84714 0.15286 0.50000 1.00000
  Fe3 Fe 0.15286 0.84714 0.50000 1.00000
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