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UFe2

Alexandria ALEX

Alex-ID: agm010215345 · Space group: Cmcm (#63)

Basic Information

Formula
UFe2
Alex-ID
agm010215345
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
85.54
ų
Cell a
4.4242
Å
Cell b
4.5796
Å
Cell c
4.5752
Å
α angle
67.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UFe2
U
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.1219
eV/atom
Corrected total energy
-57.1586
eV
Raw total energy
-57.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.5971
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2_6405_spg122

Decomposition

U2Fe3 Fe

Computed at

2024-05-11 06:16:09.112198

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: agm010215345).

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 agm010215345
data_agm010215345
_cell_length_a     4.42418
_cell_length_b     4.57955
_cell_length_c     4.57522
_cell_angle_alpha  67.34351
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       85.54415
_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 0.25000 0.80278 0.19688 1.00000
  U2 U 0.75000 0.19722 0.80312 1.00000
  Fe1 Fe 0.75000 0.42660 0.15663 1.00000
  Fe2 Fe 0.25000 0.57340 0.84337 1.00000
  Fe3 Fe 0.25000 0.15615 0.42623 1.00000
  Fe4 Fe 0.75000 0.84385 0.57377 1.00000
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