Navigation

HEAS Data Platform · Materials Science Database

Na4LiSe2

Alexandria ALEX

Alex-ID: agm095969924 · Space group: Pm (#6)

Basic Information

Formula
Na4LiSe2
Alex-ID
agm095969924
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
186.94
ų
Cell a
4.4689
Å
Cell b
6.1052
Å
Cell c
7.2815
Å
α angle
109.78
°
β angle
90.04
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4LiSe2
Na
4.00 · 57.1%
Li
1.00 · 14.3%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-0.8105
eV/atom
Corrected total energy
-19.8444
eV
Raw total energy
-19.8444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5189
eV
DOS at Fermi level
1.2528
Total magnetisation
0.6321
μB

Additional Information

Prototype ID

AB2C4_34_spg121

Decomposition

NaLiSe Na2Se Na

Computed at

2025-04-10 21:36:35

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: agm095969924).

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 agm095969924
data_agm095969924
_cell_length_a     4.46890
_cell_length_b     6.10521
_cell_length_c     7.28148
_cell_angle_alpha  109.77982
_cell_angle_beta   90.03669
_cell_angle_gamma  89.93030
_cell_volume       186.94316
_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 0.78565 0.40775 0.84246 1.00000
  Na2 Na 0.78548 0.26574 0.34874 1.00000
  Na3 Na 0.28400 0.71983 0.63477 1.00000
  Na4 Na 0.28698 0.82111 0.19632 1.00000
  Li1 Li 0.28603 0.14152 0.93183 1.00000
  Se1 Se 0.78617 0.92968 0.95466 1.00000
  Se2 Se 0.28569 0.21436 0.59122 1.00000
Get direct link