NaLi3GeO4
Alexandria ALEXAlex-ID: agm005240217 · Space group: I4_1/a (#88)
Basic Information
Formula
NaLi3GeO4
Alex-ID
agm005240217
Elements
4
Sites
72
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
813.22
ų
Cell a
10.2341
Å
Cell b
10.2341
Å
Cell c
10.2341
Å
α angle
113.63
°
β angle
113.63
°
γ angle
101.44
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaLi3GeO4
Na
8.00 · 11.1%
Li
24.00 · 33.3%
Ge
8.00 · 11.1%
O
32.00 · 44.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2347
eV/atom
Corrected total energy
-412.9817
eV
Raw total energy
-390.5084
eV
Electronic Structure
Indirect band gap
3.6806
eV
Direct band gap
3.6806
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D4_17_spg88
Decomposition
NaLi3GeO4
Computed at
2023-01-19 14:04:03.892730
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: agm005240217).
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 agm005240217
data_agm005240217
_cell_length_a 10.23410
_cell_length_b 10.23410
_cell_length_c 10.23410
_cell_angle_alpha 113.63098
_cell_angle_beta 113.63098
_cell_angle_gamma 101.43822
_cell_volume 813.21618
_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 0.55223 0.01675 0.01352 1.00000
Na2 Na 0.19777 0.23325 0.48648 1.00000
Na3 Na 0.98325 0.99677 0.53548 1.00000
Na4 Na 0.00323 0.53871 0.98648 1.00000
Na5 Na 0.74677 0.71129 0.51352 1.00000
Na6 Na 0.28871 0.80223 0.03548 1.00000
Na7 Na 0.76675 0.25323 0.96452 1.00000
Na8 Na 0.46129 0.44777 0.46452 1.00000
Li1 Li 0.40915 0.58833 0.13548 1.00000
Li2 Li 0.44984 0.31346 0.15113 1.00000
Li3 Li 0.22346 0.09041 0.19020 1.00000
Li4 Li 0.84979 0.21674 0.69020 1.00000
Li5 Li 0.68654 0.83766 0.13638 1.00000
Li6 Li 0.90959 0.09979 0.13305 1.00000
Li7 Li 0.30016 0.93654 0.34887 1.00000
Li8 Li 0.72634 0.59085 0.17919 1.00000
Li9 Li 0.06346 0.41234 0.36362 1.00000
Li10 Li 0.34085 0.66167 0.36452 1.00000
Li11 Li 0.41167 0.54715 0.82081 1.00000
Li12 Li 0.96674 0.77654 0.86695 1.00000
Li13 Li 0.70129 0.55016 0.86362 1.00000
Li14 Li 0.45285 0.27366 0.86452 1.00000
Li15 Li 0.90021 0.03326 0.80980 1.00000
Li16 Li 0.04871 0.69984 0.63638 1.00000
Li17 Li 0.29715 0.97634 0.63548 1.00000
Li18 Li 0.16234 0.29871 0.84887 1.00000
Li19 Li 0.52654 0.15959 0.30980 1.00000
Li20 Li 0.02366 0.65915 0.32081 1.00000
Li21 Li 0.84041 0.15021 0.36695 1.00000
Li22 Li 0.33833 0.70285 0.67919 1.00000
Li23 Li 0.58766 0.95129 0.65113 1.00000
Li24 Li 0.78326 0.47346 0.63305 1.00000
Ge1 Ge 0.21557 0.00537 0.85731 1.00000
Ge2 Ge 0.75537 0.39806 0.28980 1.00000
Ge3 Ge 0.14806 0.35825 0.14269 1.00000
Ge4 Ge 0.53443 0.24463 0.64269 1.00000
Ge5 Ge 0.60194 0.89175 0.35731 1.00000
Ge6 Ge 0.99463 0.85194 0.21020 1.00000
Ge7 Ge 0.10825 0.46557 0.71020 1.00000
Ge8 Ge 0.64175 0.78443 0.78980 1.00000
O1 O 0.48017 0.72733 0.59019 1.00000
O2 O 0.73604 0.65868 0.74713 1.00000
O3 O 0.50617 0.10628 0.70343 1.00000
O4 O 0.64945 0.37967 0.38807 1.00000
O5 O 0.75840 0.98862 0.88807 1.00000
O6 O 0.01138 0.89945 0.76979 1.00000
O7 O 0.01396 0.59132 0.75287 1.00000
O8 O 0.99160 0.26138 0.61193 1.00000
O9 O 0.27267 0.86287 0.75285 1.00000
O10 O 0.73862 0.35055 0.73021 1.00000
O11 O 0.26983 0.52267 0.90981 1.00000
O12 O 0.83844 0.26109 0.24713 1.00000
O13 O 0.19726 0.49383 0.60011 1.00000
O14 O 0.40285 0.80274 0.29657 1.00000
O15 O 0.11002 0.51983 0.24715 1.00000
O16 O 0.62033 0.00840 0.26979 1.00000
O17 O 0.10055 0.87033 0.11193 1.00000
O18 O 0.24383 0.14372 0.79657 1.00000
O19 O 0.34715 0.44726 0.20343 1.00000
O20 O 0.34132 0.08844 0.07736 1.00000
O21 O 0.55274 0.75617 0.89989 1.00000
O22 O 0.61287 0.36002 0.09019 1.00000
O23 O 0.89372 0.59715 0.39989 1.00000
O24 O 0.63998 0.73017 0.25285 1.00000
O25 O 0.40868 0.16156 0.42264 1.00000
O26 O 0.12967 0.24160 0.23021 1.00000
O27 O 0.47733 0.38713 0.74715 1.00000
O28 O 0.01109 0.26396 0.92264 1.00000
O29 O 0.13713 0.88998 0.40981 1.00000
O30 O 0.73891 0.98604 0.57736 1.00000
O31 O 0.85628 0.65285 0.10011 1.00000
O32 O 0.91156 0.98891 0.25287 1.00000
