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Na(Li2P)4

Alexandria ALEX

Alex-ID: agm098017283 · Space group: Cm (#8)

Basic Information

Formula
Na(Li2P)4
Alex-ID
agm098017283
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
218.95
ų
Cell a
3.9906
Å
Cell b
7.6104
Å
Cell c
8.7034
Å
α angle
120.76
°
β angle
103.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Li2P)4
Na
1.00 · 7.7%
Li
8.00 · 61.5%
P
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.5251
eV/atom
Corrected total energy
-45.0954
eV
Raw total energy
-45.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1524_spg8

Decomposition

LiP Li3P NaP

Computed at

2025-06-16 13:11:10

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: agm098017283).

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 agm098017283
data_agm098017283
_cell_length_a     3.99058
_cell_length_b     7.61044
_cell_length_c     8.70345
_cell_angle_alpha  120.75519
_cell_angle_beta   103.23085
_cell_angle_gamma  89.99583
_cell_volume       218.94801
_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 0.43898 0.85601 0.87754 1.00000
  Li1 Li 0.64213 0.79204 0.28342 1.00000
  Li2 Li 0.60475 0.38397 0.20871 1.00000
  Li3 Li 0.77561 0.21919 0.55216 1.00000
  Li4 Li 0.82472 0.93432 0.64822 1.00000
  Li5 Li 0.16474 0.22322 0.32975 1.00000
  Li6 Li 0.21977 0.65679 0.43863 1.00000
  Li7 Li 0.33436 0.44498 0.67026 1.00000
  Li8 Li 0.42773 0.24897 0.85648 1.00000
  P1 P 0.00461 0.17508 0.00904 1.00000
  P2 P 0.03360 0.49275 0.06734 1.00000
  P3 P 0.77640 0.54521 0.55295 1.00000
  P4 P 0.25260 0.02748 0.50550 1.00000
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