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Li2Sc2USe6

Alexandria ALEX

Alex-ID: agm004584362 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Sc2USe6
Alex-ID
agm004584362
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.56
ų
Cell a
6.8279
Å
Cell b
6.8279
Å
Cell c
6.8530
Å
α angle
99.56
°
β angle
99.56
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sc2USe6
Li
2.00 · 18.2%
Sc
2.00 · 18.2%
U
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-1.4445
eV/atom
Corrected total energy
-64.6124
eV
Raw total energy
-64.6124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.6224
Total magnetisation
2.0021
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

LiScSe2 USe2

Computed at

2022-06-24 03:05:07.025264

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: agm004584362).

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 agm004584362
data_agm004584362
_cell_length_a     6.82786
_cell_length_b     6.82786
_cell_length_c     6.85296
_cell_angle_alpha  99.55538
_cell_angle_beta   99.55538
_cell_angle_gamma  120.13507
_cell_volume       260.56465
_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
  Li1 Li 0.83336 0.16664 0.00000 1.00000
  Li2 Li 0.16664 0.83336 0.00000 1.00000
  Sc1 Sc 0.33367 0.66633 0.50000 1.00000
  Sc2 Sc 0.66633 0.33367 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.74026 0.74026 0.74286 1.00000
  Se2 Se 0.07731 0.42211 0.74260 1.00000
  Se3 Se 0.25974 0.25974 0.25714 1.00000
  Se4 Se 0.42211 0.07731 0.74260 1.00000
  Se5 Se 0.92269 0.57789 0.25740 1.00000
  Se6 Se 0.57789 0.92269 0.25740 1.00000
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