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Na3Li3Ac

Alexandria ALEX

Alex-ID: agm005404020 · Space group: Pm-3n (#223)

Basic Information

Formula
Na3Li3Ac
Alex-ID
agm005404020
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
463.09
ų
Cell a
7.7367
Å
Cell b
7.7367
Å
Cell c
7.7367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Li3Ac
Na
6.00 · 42.9%
Ac
2.00 · 14.3%
Li
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3865
eV/atom
Formation energy
0.3865
eV/atom
Corrected total energy
-22.2032
eV
Raw total energy
-22.2032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1786
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Na Li Ac

Computed at

2022-10-04 19:24:52

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: agm005404020).

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 agm005404020
data_agm005404020
_cell_length_a     7.73667
_cell_length_b     7.73667
_cell_length_c     7.73667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.08610
_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 0.25000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.25000 1.00000
  Na3 Na 0.50000 0.75000 0.00000 1.00000
  Na4 Na 0.75000 0.00000 0.50000 1.00000
  Na5 Na 0.00000 0.50000 0.75000 1.00000
  Na6 Na 0.50000 0.25000 0.00000 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.25000 0.50000 1.00000
  Li2 Li 0.00000 0.75000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.75000 1.00000
  Li4 Li 0.75000 0.50000 0.00000 1.00000
  Li5 Li 0.50000 0.00000 0.25000 1.00000
  Li6 Li 0.25000 0.50000 0.00000 1.00000
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