Navigation

HEAS Data Platform · Materials Science Database

Na2Li(USe2)3

Alexandria ALEX

Alex-ID: agm004636675 · Space group: C2/m (#12)

Basic Information

Formula
Na2Li(USe2)3
Alex-ID
agm004636675
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.16
ų
Cell a
7.0701
Å
Cell b
7.0701
Å
Cell c
7.3709
Å
α angle
99.26
°
β angle
99.26
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li(USe2)3
Na
2.00 · 16.7%
Li
1.00 · 8.3%
U
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.1727
eV/atom
Corrected total energy
-73.4322
eV
Raw total energy
-73.4322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.3786
Total magnetisation
9.0094
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2USe3 U2Se3 U2Se Li2Se

Computed at

2022-06-27 20:10:31.469239

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: agm004636675).

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 agm004636675
data_agm004636675
_cell_length_a     7.07005
_cell_length_b     7.07005
_cell_length_c     7.37090
_cell_angle_alpha  99.26210
_cell_angle_beta   99.26210
_cell_angle_gamma  119.98121
_cell_volume       302.16135
_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
  Na1 Na 0.33449 0.66551 0.00000 1.00000
  Na2 Na 0.66551 0.33449 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  U1 U 0.16930 0.83070 0.50000 1.00000
  U2 U 0.83070 0.16930 0.50000 1.00000
  U3 U 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.91549 0.58875 0.74487 1.00000
  Se2 Se 0.75911 0.75911 0.25963 1.00000
  Se3 Se 0.08451 0.41125 0.25513 1.00000
  Se4 Se 0.58875 0.91549 0.74487 1.00000
  Se5 Se 0.24089 0.24089 0.74037 1.00000
  Se6 Se 0.41125 0.08451 0.25513 1.00000
Get direct link