Navigation

HEAS Data Platform · Materials Science Database

La4Ti9(Si2O15)2

Alexandria ALEX

Alex-ID: agm005283668 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La4Ti9(Si2O15)2
Alex-ID
agm005283668
Elements
4
Sites
47
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
568.10
ų
Cell a
7.4861
Å
Cell b
7.4861
Å
Cell c
15.2841
Å
α angle
70.51
°
β angle
70.51
°
γ angle
45.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ti9(Si2O15)2
La
4.00 · 8.5%
Ti
9.00 · 19.1%
Si
4.00 · 8.5%
O
30.00 · 63.8%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-3.5404
eV/atom
Corrected total energy
-427.6030
eV
Raw total energy
-406.5343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
8.6946
Total magnetisation
3.9393
μB

Additional Information

Prototype ID

A4B4C9D30_1_spg12

Decomposition

Ti3O5 La2Si2O7 TiO2

Computed at

2024-10-07 14:17:40

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: agm005283668).

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 agm005283668
data_agm005283668
_cell_length_a     7.48612
_cell_length_b     7.48612
_cell_length_c     15.28415
_cell_angle_alpha  70.51022
_cell_angle_beta   70.51022
_cell_angle_gamma  45.34643
_cell_volume       568.09970
_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
  La1 La 0.89139 0.89139 0.31309 1.00000
  La2 La 0.61317 0.61317 0.30835 1.00000
  La3 La 0.10861 0.10861 0.68691 1.00000
  La4 La 0.38683 0.38683 0.69165 1.00000
  Ti1 Ti 0.55849 0.55849 0.11745 1.00000
  Ti2 Ti 0.40245 0.93392 0.89050 1.00000
  Ti3 Ti 0.90274 0.90274 0.88054 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Ti5 Ti 0.06608 0.59755 0.10950 1.00000
  Ti6 Ti 0.93392 0.40245 0.89050 1.00000
  Ti7 Ti 0.44151 0.44151 0.88255 1.00000
  Ti8 Ti 0.59755 0.06608 0.10950 1.00000
  Ti9 Ti 0.09726 0.09726 0.11946 1.00000
  Si1 Si 0.75767 0.75767 0.67715 1.00000
  Si2 Si 0.24233 0.24233 0.32285 1.00000
  Si3 Si 0.62817 0.62817 0.53528 1.00000
  Si4 Si 0.37183 0.37183 0.46472 1.00000
  O1 O 0.71181 0.21227 0.78365 1.00000
  O2 O 0.48919 0.96681 0.73882 1.00000
  O3 O 0.92078 0.92078 0.13510 1.00000
  O4 O 0.57395 0.57395 0.88324 1.00000
  O5 O 0.72158 0.72158 0.13453 1.00000
  O6 O 0.31059 0.31059 0.39038 1.00000
  O7 O 0.07922 0.07922 0.86490 1.00000
  O8 O 0.76992 0.76992 0.88035 1.00000
  O9 O 0.13255 0.63691 0.97468 1.00000
  O10 O 0.36309 0.86745 0.02532 1.00000
  O11 O 0.42605 0.42605 0.11676 1.00000
  O12 O 0.63691 0.13255 0.97468 1.00000
  O13 O 0.51081 0.03319 0.26118 1.00000
  O14 O 0.21227 0.71181 0.78365 1.00000
  O15 O 0.68941 0.68941 0.60962 1.00000
  O16 O 0.31980 0.78765 0.56757 1.00000
  O17 O 0.78765 0.31980 0.56757 1.00000
  O18 O 0.68020 0.21235 0.43243 1.00000
  O19 O 0.23008 0.23008 0.11965 1.00000
  O20 O 0.88119 0.88119 0.61579 1.00000
  O21 O 0.21235 0.68020 0.43243 1.00000
  O22 O 0.27842 0.27842 0.86547 1.00000
  O23 O 0.11881 0.11881 0.38421 1.00000
  O24 O 0.28819 0.78773 0.21635 1.00000
  O25 O 0.29732 0.29732 0.57333 1.00000
  O26 O 0.70268 0.70268 0.42667 1.00000
  O27 O 0.86745 0.36309 0.02532 1.00000
  O28 O 0.03319 0.51081 0.26118 1.00000
  O29 O 0.78773 0.28819 0.21635 1.00000
  O30 O 0.96681 0.48919 0.73882 1.00000
Get direct link