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U6Si2C

Alexandria ALEX

Alex-ID: agm005669293 · Space group: C2/m (#12)

Basic Information

Formula
U6Si2C
Alex-ID
agm005669293
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.25
ų
Cell a
7.5444
Å
Cell b
5.0811
Å
Cell c
5.0812
Å
α angle
120.82
°
β angle
89.51
°
γ angle
89.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6Si2C
U
6.00 · 66.7%
Si
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2702
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-87.7734
eV
Raw total energy
-87.7734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
21.4853
Total magnetisation
3.2120
μB

Additional Information

Prototype ID

AB2C6_1948_spg12

Decomposition

U2C U2Si

Computed at

2023-07-06 16:17:30.390249

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: agm005669293).

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 agm005669293
data_agm005669293
_cell_length_a     7.54440
_cell_length_b     5.08108
_cell_length_c     5.08121
_cell_angle_alpha  120.81737
_cell_angle_beta   89.51060
_cell_angle_gamma  89.51133
_cell_volume       167.25459
_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 0.83191 0.89559 0.57184 1.00000
  U2 U 0.83190 0.57186 0.89559 1.00000
  U3 U 0.71379 0.24473 0.24472 1.00000
  U4 U 0.16810 0.42813 0.10440 1.00000
  U5 U 0.16809 0.10441 0.42816 1.00000
  U6 U 0.28621 0.75528 0.75527 1.00000
  Si1 Si 0.50000 0.24893 0.75103 1.00000
  Si2 Si 0.50000 0.75107 0.24895 1.00000
  C1 C 0.00000 0.00000 1.00000 1.00000
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