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Li3U(NiSe3)2

Alexandria ALEX

Alex-ID: agm004635963 · Space group: C2/m (#12)

Basic Information

Formula
Li3U(NiSe3)2
Alex-ID
agm004635963
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.74
ų
Cell a
6.3388
Å
Cell b
6.3388
Å
Cell c
6.8474
Å
α angle
98.90
°
β angle
98.90
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3U(NiSe3)2
Li
3.00 · 25.0%
U
1.00 · 8.3%
Ni
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.8087
eV/atom
Corrected total energy
-59.2450
eV
Raw total energy
-59.2450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.6799
Total magnetisation
0.3076
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ni3Se4 Li3USe4 Ni3Se2

Computed at

2022-06-27 18:36:44.458151

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: agm004635963).

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 agm004635963
data_agm004635963
_cell_length_a     6.33878
_cell_length_b     6.33878
_cell_length_c     6.84739
_cell_angle_alpha  98.89628
_cell_angle_beta   98.89628
_cell_angle_gamma  119.93996
_cell_volume       226.74426
_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 0.15933 0.84067 0.50000 1.00000
  Li2 Li 0.84067 0.15933 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33273 0.66727 0.00000 1.00000
  Ni2 Ni 0.66727 0.33273 0.00000 1.00000
  Se1 Se 0.92207 0.56458 0.76688 1.00000
  Se2 Se 0.71979 0.71979 0.23258 1.00000
  Se3 Se 0.07793 0.43542 0.23312 1.00000
  Se4 Se 0.56458 0.92207 0.76688 1.00000
  Se5 Se 0.28021 0.28021 0.76742 1.00000
  Se6 Se 0.43542 0.07793 0.23312 1.00000
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