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NaLiO

Alexandria ALEX

Alex-ID: agm005235291 · Space group: I4/mmm (#139)

Basic Information

Formula
NaLiO
Alex-ID
agm005235291
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.83
ų
Cell a
6.8067
Å
Cell b
6.8067
Å
Cell c
6.8067
Å
α angle
96.47
°
β angle
96.47
°
γ angle
140.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiO
Na
4.00 · 33.3%
Li
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-1.6442
eV/atom
Corrected total energy
-52.4942
eV
Raw total energy
-49.6851
eV

Electronic Structure

Indirect band gap
1.6414
eV
Direct band gap
1.9438
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_240_spg69

Decomposition

Na2O Li2O

Computed at

2023-04-21 15:47:40.756309

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: agm005235291).

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 agm005235291
data_agm005235291
_cell_length_a     6.80671
_cell_length_b     6.80671
_cell_length_c     6.80671
_cell_angle_alpha  96.46640
_cell_angle_beta   96.46640
_cell_angle_gamma  140.78318
_cell_volume       187.82739
_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 0.50000 0.15817 0.65817 1.00000
  Na2 Na 0.15817 0.50000 0.65817 1.00000
  Na3 Na 0.84183 0.50000 0.34183 1.00000
  Na4 Na 0.50000 0.84183 0.34183 1.00000
  Li1 Li 0.84987 0.15013 0.00000 1.00000
  Li2 Li 0.84987 0.84987 0.69975 1.00000
  Li3 Li 0.15013 0.15013 0.30025 1.00000
  Li4 Li 0.15013 0.84987 0.00000 1.00000
  O1 O 0.00000 0.71888 0.71888 1.00000
  O2 O 0.71888 0.00000 0.71888 1.00000
  O3 O 0.28112 0.00000 0.28112 1.00000
  O4 O 0.00000 0.28112 0.28112 1.00000
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