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U5CSe5

Alexandria ALEX

Alex-ID: agm003673218 · Space group: C2/m (#12)

Basic Information

Formula
U5CSe5
Alex-ID
agm003673218
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.00
ų
Cell a
5.6230
Å
Cell b
6.9126
Å
Cell c
7.8696
Å
α angle
107.43
°
β angle
90.00
°
γ angle
114.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5CSe5
U
5.00 · 45.5%
C
1.00 · 9.1%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.8479
eV/atom
Corrected total energy
-92.4451
eV
Raw total energy
-92.4451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.8684
Total magnetisation
13.3115
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

U2C2Se U2Se3 U2Se

Computed at

2022-04-09 11:18:07.106732

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: agm003673218).

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 agm003673218
data_agm003673218
_cell_length_a     5.62302
_cell_length_b     6.91265
_cell_length_c     7.86962
_cell_angle_alpha  107.43084
_cell_angle_beta   90.00000
_cell_angle_gamma  113.99895
_cell_volume       263.99820
_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 0.85078 0.70156 0.14209 1.00000
  U2 U 0.85356 0.70712 0.70937 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  U4 U 0.14644 0.29288 0.29063 1.00000
  U5 U 0.14922 0.29844 0.85791 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.68242 0.36485 0.33760 1.00000
  Se2 Se 0.65515 0.31031 0.80949 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.34485 0.68969 0.19051 1.00000
  Se5 Se 0.31758 0.63515 0.66240 1.00000
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