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UFe2CoSi2

Alexandria ALEX

Alex-ID: agm004748741 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
UFe2CoSi2
Alex-ID
agm004748741
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
91.57
ų
Cell a
4.3278
Å
Cell b
4.3278
Å
Cell c
4.8891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UFe2CoSi2
U
1.00 · 16.7%
Fe
2.00 · 33.3%
Co
1.00 · 16.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5763
eV/atom
Formation energy
0.0824
eV/atom
Corrected total energy
-45.6892
eV
Raw total energy
-45.6892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.8826
Total magnetisation
1.0583
μB

Additional Information

Prototype ID

ABC2D2_358_spg123

Decomposition

U2FeCo3Si4 U4Co13Si9 UFe2Si UFe5Si3

Computed at

2022-07-12 03:41:40.874461

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: agm004748741).

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 agm004748741
data_agm004748741
_cell_length_a     4.32783
_cell_length_b     4.32783
_cell_length_c     4.88906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.57255
_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 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.73743 1.00000
  Fe2 Fe 0.50000 0.50000 0.26257 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
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