Navigation

HEAS Data Platform · Materials Science Database

UFe2O5

Alexandria ALEX

Alex-ID: agm005950737 · Space group: Cmcm (#63)

Basic Information

Formula
UFe2O5
Alex-ID
agm005950737
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
228.44
ų
Cell a
4.1398
Å
Cell b
5.6386
Å
Cell c
10.5210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UFe2O5
U
2.00 · 12.5%
Fe
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-2.6295
eV/atom
Corrected total energy
-148.0809
eV
Raw total energy
-130.1260
eV

Electronic Structure

Indirect band gap
0.9502
eV
Direct band gap
0.9502
eV
DOS at Fermi level
-0.0604
Total magnetisation
16.0031
μB

Additional Information

Prototype ID

AB2C5_2_spg63

Decomposition

UFeO4 FeO

Computed at

2023-09-02 22:21:18

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: agm005950737).

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 agm005950737
data_agm005950737
_cell_length_a     4.13975
_cell_length_b     5.63860
_cell_length_c     10.52104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.53627
_cell_volume       228.44079
_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 0.81384 0.62768 0.75000 1.00000
  U2 U 0.18616 0.37232 0.25000 1.00000
  Fe1 Fe 0.85794 0.71587 0.44194 1.00000
  Fe2 Fe 0.85794 0.71587 0.05806 1.00000
  Fe3 Fe 0.14206 0.28413 0.55806 1.00000
  Fe4 Fe 0.14206 0.28413 0.94194 1.00000
  O1 O 0.95332 0.90664 0.87969 1.00000
  O2 O 0.95332 0.90664 0.62031 1.00000
  O3 O 0.30953 0.61907 0.41298 1.00000
  O4 O 0.30953 0.61907 0.08702 1.00000
  O5 O 0.74390 0.48780 0.25000 1.00000
  O6 O 0.25610 0.51220 0.75000 1.00000
  O7 O 0.69047 0.38093 0.58702 1.00000
  O8 O 0.69047 0.38093 0.91298 1.00000
  O9 O 0.04668 0.09336 0.12031 1.00000
  O10 O 0.04668 0.09336 0.37969 1.00000
Get direct link