Na2LiP
Alexandria ALEXAlex-ID: agm070984083 · Space group: P4_332 (#212)
Basic Information
Formula
Na2LiP
Alex-ID
agm070984083
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,896.41
ų
Cell a
12.3778
Å
Cell b
12.3778
Å
Cell c
12.3778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2LiP
Na
24.00 · 50.0%
Li
12.00 · 25.0%
P
12.00 · 25.0%
Energy & Stability
Energy above hull
0.1928
eV/atom
Formation energy
-0.2615
eV/atom
Corrected total energy
-132.0945
eV
Raw total energy
-132.0945
eV
Electronic Structure
Indirect band gap
0.7970
eV
Direct band gap
0.8656
eV
DOS at Fermi level
-1.4726
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11072_spg212
Decomposition
Na3P Li3P
Computed at
2024-08-07 02:03:55.695889
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: agm070984083).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070984083
data_agm070984083
_cell_length_a 12.37782
_cell_length_b 12.37782
_cell_length_c 12.37782
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1896.41319
_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 0.37499 0.86056 0.29494 1.00000
Na2 Na 0.12501 0.13944 0.79494 1.00000
Na3 Na 0.62501 0.36056 0.20506 1.00000
Na4 Na 0.87499 0.63944 0.70506 1.00000
Na5 Na 0.29494 0.37499 0.86056 1.00000
Na6 Na 0.79494 0.12501 0.13944 1.00000
Na7 Na 0.20506 0.62501 0.36056 1.00000
Na8 Na 0.70506 0.87499 0.63944 1.00000
Na9 Na 0.86056 0.29494 0.37499 1.00000
Na10 Na 0.13944 0.79494 0.12501 1.00000
Na11 Na 0.36056 0.20506 0.62501 1.00000
Na12 Na 0.63944 0.70506 0.87499 1.00000
Na13 Na 0.11056 0.12499 0.45506 1.00000
Na14 Na 0.38944 0.87501 0.95506 1.00000
Na15 Na 0.61056 0.37501 0.54494 1.00000
Na16 Na 0.88944 0.62499 0.04494 1.00000
Na17 Na 0.62499 0.04494 0.88944 1.00000
Na18 Na 0.37501 0.54494 0.61056 1.00000
Na19 Na 0.87501 0.95506 0.38944 1.00000
Na20 Na 0.12499 0.45506 0.11056 1.00000
Na21 Na 0.54494 0.61056 0.37501 1.00000
Na22 Na 0.04494 0.88944 0.62499 1.00000
Na23 Na 0.45506 0.11056 0.12499 1.00000
Na24 Na 0.95506 0.38944 0.87501 1.00000
Li1 Li 0.62500 0.47102 0.77898 1.00000
Li2 Li 0.87500 0.52898 0.27898 1.00000
Li3 Li 0.37500 0.97102 0.72102 1.00000
Li4 Li 0.12500 0.02898 0.22102 1.00000
Li5 Li 0.77898 0.62500 0.47102 1.00000
Li6 Li 0.27898 0.87500 0.52898 1.00000
Li7 Li 0.72102 0.37500 0.97102 1.00000
Li8 Li 0.22102 0.12500 0.02898 1.00000
Li9 Li 0.47102 0.77898 0.62500 1.00000
Li10 Li 0.52898 0.27898 0.87500 1.00000
Li11 Li 0.97102 0.72102 0.37500 1.00000
Li12 Li 0.02898 0.22102 0.12500 1.00000
P1 P 0.62500 0.21772 0.03228 1.00000
P2 P 0.87500 0.78228 0.53228 1.00000
P3 P 0.37500 0.71772 0.46772 1.00000
P4 P 0.12500 0.28228 0.96772 1.00000
P5 P 0.03228 0.62500 0.21772 1.00000
P6 P 0.53228 0.87500 0.78228 1.00000
P7 P 0.46772 0.37500 0.71772 1.00000
P8 P 0.96772 0.12500 0.28228 1.00000
P9 P 0.21772 0.03228 0.62500 1.00000
P10 P 0.78228 0.53228 0.87500 1.00000
P11 P 0.71772 0.46772 0.37500 1.00000
P12 P 0.28228 0.96772 0.12500 1.00000
