La3SiAsO9
Alexandria ALEXAlex-ID: agm018387309 · Space group: P2_1/c (#14)
Basic Information
Formula
La3SiAsO9
Alex-ID
agm018387309
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
834.15
ų
Cell a
7.1652
Å
Cell b
12.8853
Å
Cell c
9.9473
Å
α angle
90.00
°
β angle
114.73
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La3SiAsO9
La
12.00 · 21.4%
Si
4.00 · 7.1%
As
4.00 · 7.1%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0204
eV/atom
Formation energy
-3.3605
eV/atom
Corrected total energy
-466.1039
eV
Raw total energy
-440.8215
eV
Electronic Structure
Indirect band gap
4.1173
eV
Direct band gap
4.2018
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D9_34_spg14
Decomposition
LaAsO4 La2SiO5
Computed at
2024-12-24 21:49:58
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: agm018387309).
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 agm018387309
data_agm018387309
_cell_length_a 7.16523
_cell_length_b 12.88527
_cell_length_c 9.94727
_cell_angle_alpha 90.00000
_cell_angle_beta 114.73252
_cell_angle_gamma 90.00000
_cell_volume 834.14831
_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 0.63267 0.60801 0.62414 1.00000
La2 La 0.36733 0.10801 0.87586 1.00000
La3 La 0.36733 0.39199 0.37586 1.00000
La4 La 0.63267 0.89199 0.12414 1.00000
La5 La 0.38855 0.86984 0.64470 1.00000
La6 La 0.61145 0.36984 0.85530 1.00000
La7 La 0.61145 0.13016 0.35530 1.00000
La8 La 0.38855 0.63016 0.14470 1.00000
La9 La 0.04179 0.62702 0.37938 1.00000
La10 La 0.95821 0.12702 0.12062 1.00000
La11 La 0.95821 0.37298 0.62062 1.00000
La12 La 0.04179 0.87298 0.87938 1.00000
Si1 Si 0.80454 0.40279 0.26356 1.00000
Si2 Si 0.19546 0.90279 0.23644 1.00000
Si3 Si 0.19546 0.59721 0.73644 1.00000
Si4 Si 0.80454 0.09721 0.76356 1.00000
As1 As 0.78697 0.66162 0.98228 1.00000
As2 As 0.21303 0.16162 0.51772 1.00000
As3 As 0.21303 0.33838 0.01772 1.00000
As4 As 0.78697 0.83838 0.48228 1.00000
O1 O 0.19132 0.84105 0.37847 1.00000
O2 O 0.80868 0.34105 0.12153 1.00000
O3 O 0.80868 0.15895 0.62153 1.00000
O4 O 0.19132 0.65895 0.87847 1.00000
O5 O 0.95497 0.57652 0.60430 1.00000
O6 O 0.04503 0.07652 0.89570 1.00000
O7 O 0.04503 0.42348 0.39570 1.00000
O8 O 0.95497 0.92348 0.10430 1.00000
O9 O 0.37130 0.57671 0.38281 1.00000
O10 O 0.62870 0.07671 0.11719 1.00000
O11 O 0.62870 0.42329 0.61719 1.00000
O12 O 0.37130 0.92329 0.88281 1.00000
O13 O 0.30776 0.66427 0.64479 1.00000
O14 O 0.69224 0.16427 0.85521 1.00000
O15 O 0.69224 0.33573 0.35521 1.00000
O16 O 0.30776 0.83573 0.14479 1.00000
O17 O 0.02486 0.65477 0.12620 1.00000
O18 O 0.97514 0.15477 0.37380 1.00000
O19 O 0.97514 0.34523 0.87380 1.00000
O20 O 0.02486 0.84523 0.62620 1.00000
O21 O 0.71891 0.95260 0.38685 1.00000
O22 O 0.28109 0.45260 0.11315 1.00000
O23 O 0.28109 0.04740 0.61315 1.00000
O24 O 0.71891 0.54740 0.88685 1.00000
O25 O 0.76589 0.74871 0.84429 1.00000
O26 O 0.23411 0.24871 0.65571 1.00000
O27 O 0.23411 0.25129 0.15571 1.00000
O28 O 0.76589 0.75129 0.34429 1.00000
O29 O 0.61986 0.70845 0.04923 1.00000
O30 O 0.38014 0.20845 0.45077 1.00000
O31 O 0.38014 0.29155 0.95077 1.00000
O32 O 0.61986 0.79155 0.54923 1.00000
O33 O 0.71508 0.97688 0.73215 1.00000
O34 O 0.28492 0.47688 0.76785 1.00000
O35 O 0.28492 0.02312 0.26785 1.00000
O36 O 0.71508 0.52312 0.23215 1.00000
