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UCo2Si

Alexandria ALEX

Alex-ID: agm005702680 · Space group: P2_1/m (#11)

Basic Information

Formula
UCo2Si
Alex-ID
agm005702680
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
116.18
ų
Cell a
4.7051
Å
Cell b
4.0684
Å
Cell c
6.9048
Å
α angle
90.00
°
β angle
118.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCo2Si
U
2.00 · 25.0%
Co
4.00 · 50.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.4223
eV/atom
Corrected total energy
-65.2957
eV
Raw total energy
-65.2957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.2313
Total magnetisation
-0.8902
μB

Additional Information

Prototype ID

ABC2_1035_spg63

Decomposition

U4Co13Si9 U2Co3Si

Computed at

2023-07-13 13:31:32.173738

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: agm005702680).

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 agm005702680
data_agm005702680
_cell_length_a     4.70508
_cell_length_b     4.06844
_cell_length_c     6.90478
_cell_angle_alpha  90.00000
_cell_angle_beta   118.48197
_cell_angle_gamma  90.00000
_cell_volume       116.17604
_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 0.94090 0.25000 0.77393 1.00000
  U2 U 0.05910 0.75000 0.22607 1.00000
  Co1 Co 0.18859 0.25000 0.52280 1.00000
  Co2 Co 0.81141 0.75000 0.47720 1.00000
  Co3 Co 0.60411 0.25000 0.93347 1.00000
  Co4 Co 0.39589 0.75000 0.06653 1.00000
  Si1 Si 0.40940 0.75000 0.72130 1.00000
  Si2 Si 0.59060 0.25000 0.27870 1.00000
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