Na3LaSi2O7
Alexandria ALEXAlex-ID: agm020046757 · Space group: P6_3/m (#176)
Basic Information
Formula
Na3LaSi2O7
Alex-ID
agm020046757
Elements
4
Sites
78
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
1,159.24
ų
Cell a
9.7010
Å
Cell b
9.7010
Å
Cell c
14.2236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na3LaSi2O7
Na
18.00 · 23.1%
La
6.00 · 7.7%
Si
12.00 · 15.4%
O
42.00 · 53.8%
Energy & Stability
Energy above hull
0.0212
eV/atom
Formation energy
-3.0219
eV/atom
Corrected total energy
-562.3389
eV
Raw total energy
-532.8428
eV
Electronic Structure
Indirect band gap
3.9668
eV
Direct band gap
3.9905
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
AB2C3D7_8_spg173
Decomposition
NaLaSiO4 Na2SiO3
Computed at
2025-01-08 00:51:04
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: agm020046757).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020046757
data_agm020046757
_cell_length_a 9.70099
_cell_length_b 9.70099
_cell_length_c 14.22365
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1159.24060
_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 0.98976 0.67113 0.10459 1.00000
Na2 Na 0.01024 0.32887 0.60459 1.00000
Na3 Na 0.00000 0.00000 0.01818 1.00000
Na4 Na 0.67108 0.68144 0.93156 1.00000
Na5 Na 0.32887 0.31863 0.10459 1.00000
Na6 Na 0.68137 0.01024 0.10459 1.00000
Na7 Na 0.01036 0.32892 0.93156 1.00000
Na8 Na 0.66667 0.33333 0.26839 1.00000
Na9 Na 0.67113 0.68137 0.60459 1.00000
Na10 Na 0.68144 0.01036 0.43156 1.00000
Na11 Na 0.31856 0.98964 0.93156 1.00000
Na12 Na 0.31863 0.98976 0.60459 1.00000
Na13 Na 0.32892 0.31856 0.43156 1.00000
Na14 Na 0.00000 0.00000 0.51818 1.00000
Na15 Na 0.33333 0.66667 0.76839 1.00000
Na16 Na 0.66667 0.33333 0.77089 1.00000
Na17 Na 0.98964 0.67108 0.43156 1.00000
Na18 Na 0.33333 0.66667 0.27089 1.00000
La1 La 0.66667 0.33333 0.03817 1.00000
La2 La 0.00000 0.00000 0.26818 1.00000
La3 La 0.00000 0.00000 0.76818 1.00000
La4 La 0.66667 0.33333 0.49868 1.00000
La5 La 0.33333 0.66667 0.53817 1.00000
La6 La 0.33333 0.66667 0.99868 1.00000
Si1 Si 0.32686 0.98322 0.16054 1.00000
Si2 Si 0.01679 0.34376 0.37564 1.00000
Si3 Si 0.34376 0.32697 0.87564 1.00000
Si4 Si 0.98322 0.65636 0.66054 1.00000
Si5 Si 0.65624 0.67303 0.37564 1.00000
Si6 Si 0.67303 0.01679 0.87564 1.00000
Si7 Si 0.65636 0.67314 0.16054 1.00000
Si8 Si 0.67314 0.01678 0.66054 1.00000
Si9 Si 0.32697 0.98321 0.37564 1.00000
Si10 Si 0.34364 0.32686 0.66054 1.00000
Si11 Si 0.98321 0.65624 0.87564 1.00000
Si12 Si 0.01678 0.34364 0.16054 1.00000
O1 O 0.05924 0.84974 0.88252 1.00000
O2 O 0.16633 0.43341 0.44962 1.00000
O3 O 0.56659 0.73293 0.44962 1.00000
O4 O 0.43341 0.26707 0.94962 1.00000
O5 O 0.69770 0.10217 0.76807 1.00000
O6 O 0.73329 0.16576 0.58616 1.00000
O7 O 0.15026 0.20950 0.88252 1.00000
O8 O 0.79050 0.94076 0.88252 1.00000
O9 O 0.39978 0.51469 0.89161 1.00000
O10 O 0.30230 0.89783 0.26807 1.00000
O11 O 0.51469 0.11490 0.39161 1.00000
O12 O 0.51469 0.11469 0.14467 1.00000
O13 O 0.15006 0.20972 0.65390 1.00000
O14 O 0.60000 0.48531 0.14467 1.00000
O15 O 0.94076 0.15026 0.38252 1.00000
O16 O 0.43247 0.26671 0.58616 1.00000
O17 O 0.88510 0.39978 0.39161 1.00000
O18 O 0.89783 0.59553 0.76807 1.00000
O19 O 0.88531 0.40000 0.14467 1.00000
O20 O 0.83424 0.56753 0.58616 1.00000
O21 O 0.79028 0.94033 0.65390 1.00000
O22 O 0.40447 0.30230 0.76807 1.00000
O23 O 0.11490 0.60022 0.89161 1.00000
O24 O 0.94033 0.15006 0.15390 1.00000
O25 O 0.26671 0.83424 0.08616 1.00000
O26 O 0.73293 0.16633 0.94962 1.00000
O27 O 0.11469 0.60000 0.64467 1.00000
O28 O 0.48531 0.88510 0.89161 1.00000
O29 O 0.84974 0.79050 0.38252 1.00000
O30 O 0.26707 0.83367 0.44962 1.00000
O31 O 0.60022 0.48531 0.39161 1.00000
O32 O 0.56753 0.73329 0.08616 1.00000
O33 O 0.16576 0.43247 0.08616 1.00000
O34 O 0.20972 0.05967 0.15390 1.00000
O35 O 0.10217 0.40447 0.26807 1.00000
O36 O 0.83367 0.56659 0.94962 1.00000
O37 O 0.40000 0.51469 0.64467 1.00000
O38 O 0.84994 0.79028 0.15390 1.00000
O39 O 0.48531 0.88531 0.64467 1.00000
O40 O 0.59553 0.69770 0.26807 1.00000
O41 O 0.20950 0.05924 0.38252 1.00000
O42 O 0.05967 0.84994 0.65390 1.00000
