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NaLa5Si4N10O

Alexandria ALEX

Alex-ID: agm010760439 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaLa5Si4N10O
Alex-ID
agm010760439
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
297.12
ų
Cell a
5.8229
Å
Cell b
6.5896
Å
Cell c
8.4513
Å
α angle
101.39
°
β angle
108.28
°
γ angle
95.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLa5Si4N10O
Na
1.00 · 4.8%
La
5.00 · 23.8%
Si
4.00 · 19.0%
N
10.00 · 47.6%
O
1.00 · 4.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6649
eV/atom
Corrected total energy
-167.0951
eV
Raw total energy
-166.3928
eV

Electronic Structure

Indirect band gap
2.5210
eV
Direct band gap
2.5744
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D5E10_0_spg1

Decomposition

NaLa5Si4N10O

Computed at

2024-11-02 04:56:17.853967

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: agm010760439).

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 agm010760439
data_agm010760439
_cell_length_a     5.82288
_cell_length_b     6.58960
_cell_length_c     8.45126
_cell_angle_alpha  101.38772
_cell_angle_beta   108.28096
_cell_angle_gamma  95.86952
_cell_volume       297.11723
_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 0.49674 0.98794 0.51070 1.00000
  La1 La 0.91977 0.13003 0.33138 1.00000
  La2 La 0.07688 0.82893 0.66303 1.00000
  La3 La 0.28246 0.73853 0.13143 1.00000
  La4 La 0.71693 0.29632 0.88167 1.00000
  La5 La 0.48622 0.47398 0.48151 1.00000
  Si1 Si 0.38098 0.20753 0.09131 1.00000
  Si2 Si 0.61607 0.79650 0.90478 1.00000
  Si3 Si 0.16611 0.36477 0.74593 1.00000
  Si4 Si 0.83612 0.63381 0.25672 1.00000
  N1 N 0.47215 0.99305 0.98029 1.00000
  N2 N 0.66315 0.38266 0.19596 1.00000
  N3 N 0.38501 0.58869 0.77642 1.00000
  N4 N 0.17684 0.31884 0.94722 1.00000
  N5 N 0.82465 0.71299 0.06448 1.00000
  N6 N 0.86779 0.40032 0.64713 1.00000
  N7 N 0.14552 0.65142 0.36972 1.00000
  N8 N 0.25163 0.16956 0.61835 1.00000
  N9 N 0.71187 0.79966 0.38043 1.00000
  N10 N 0.28157 0.13033 0.24534 1.00000
  O1 O 0.74152 0.89412 0.77620 1.00000
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