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U8CrSe17

Alexandria ALEX

Alex-ID: agm005265272 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
U8CrSe17
Alex-ID
agm005265272
Elements
3
Sites
26
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
646.48
ų
Cell a
8.2008
Å
Cell b
8.2008
Å
Cell c
10.8675
Å
α angle
80.16
°
β angle
80.16
°
γ angle
64.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8CrSe17
U
8.00 · 30.8%
Cr
1.00 · 3.8%
Se
17.00 · 65.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1110
eV/atom
Corrected total energy
-188.1543
eV
Raw total energy
-188.1543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
48.2663
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB8C17_0_spg12

Decomposition

U8CrSe17

Computed at

2023-05-10 14:35:39.629932

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: agm005265272).

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 agm005265272
data_agm005265272
_cell_length_a     8.20081
_cell_length_b     8.20081
_cell_length_c     10.86752
_cell_angle_alpha  80.15963
_cell_angle_beta   80.15963
_cell_angle_gamma  64.57782
_cell_volume       646.47544
_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 0.17971 0.69608 0.70051 1.00000
  U2 U 0.69608 0.17971 0.70051 1.00000
  U3 U 0.82029 0.30392 0.29949 1.00000
  U4 U 0.30392 0.82029 0.29949 1.00000
  U5 U 0.79773 0.79773 0.45778 1.00000
  U6 U 0.20227 0.20227 0.54222 1.00000
  U7 U 0.32050 0.32050 0.01345 1.00000
  U8 U 0.67950 0.67950 0.98655 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.18086 0.56559 0.46295 1.00000
  Se2 Se 0.56559 0.18086 0.46295 1.00000
  Se3 Se 0.81914 0.43441 0.53705 1.00000
  Se4 Se 0.43441 0.81914 0.53705 1.00000
  Se5 Se 0.05412 0.67782 0.97164 1.00000
  Se6 Se 0.67782 0.05412 0.97164 1.00000
  Se7 Se 0.94588 0.32218 0.02836 1.00000
  Se8 Se 0.32218 0.94588 0.02836 1.00000
  Se9 Se 0.78440 0.78440 0.72343 1.00000
  Se10 Se 0.21560 0.21560 0.27657 1.00000
  Se11 Se 0.94386 0.94386 0.22783 1.00000
  Se12 Se 0.05614 0.05614 0.77217 1.00000
  Se13 Se 0.70122 0.70122 0.24489 1.00000
  Se14 Se 0.29878 0.29878 0.75511 1.00000
  Se15 Se 0.47965 0.47965 0.16991 1.00000
  Se16 Se 0.52035 0.52035 0.83009 1.00000
  Se17 Se 0.00000 0.00000 0.50000 1.00000
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