Navigation

HEAS Data Platform · Materials Science Database

UFeCo

Alexandria ALEX

Alex-ID: agm005240784 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
UFeCo
Alex-ID
agm005240784
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
83.09
ų
Cell a
4.9147
Å
Cell b
4.9147
Å
Cell c
4.9147
Å
α angle
120.71
°
β angle
120.60
°
γ angle
88.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UFeCo
U
2.00 · 33.3%
Fe
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.1735
eV/atom
Corrected total energy
-54.7903
eV
Raw total energy
-54.7903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
9.2184
Total magnetisation
-0.4828
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

UFeCo

Computed at

2023-04-14 10:38:44.203455

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: agm005240784).

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 agm005240784
data_agm005240784
_cell_length_a     4.91474
_cell_length_b     4.91474
_cell_length_c     4.91474
_cell_angle_alpha  120.70927
_cell_angle_beta   120.60283
_cell_angle_gamma  88.86742
_cell_volume       83.09326
_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 0.12045 0.87045 0.25000 1.00000
  U2 U 0.87955 0.12955 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
Get direct link