La2Hf2SiO9
Alexandria ALEXAlex-ID: agm010848604 · Space group: P2_1/c (#14)
Basic Information
Formula
La2Hf2SiO9
Alex-ID
agm010848604
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
805.18
ų
Cell a
5.2225
Å
Cell b
11.8240
Å
Cell c
13.1148
Å
α angle
90.00
°
β angle
96.15
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La2Hf2SiO9
La
8.00 · 14.3%
Hf
8.00 · 14.3%
Si
4.00 · 7.1%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0329
eV/atom
Formation energy
-3.8651
eV/atom
Corrected total energy
-535.6776
eV
Raw total energy
-510.3951
eV
Electronic Structure
Indirect band gap
4.5802
eV
Direct band gap
4.5874
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D9_69_spg14
Decomposition
La2Si2O7 La2Hf2O7 HfO2
Computed at
2025-03-09 06:26:15
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: agm010848604).
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 agm010848604
data_agm010848604
_cell_length_a 5.22247
_cell_length_b 11.82398
_cell_length_c 13.11478
_cell_angle_alpha 90.00000
_cell_angle_beta 96.14857
_cell_angle_gamma 90.00000
_cell_volume 805.18456
_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 0.55275 0.36235 0.42752 1.00000
La2 La 0.94725 0.86235 0.57248 1.00000
La3 La 0.51890 0.63442 0.91884 1.00000
La4 La 0.98110 0.13442 0.08116 1.00000
La5 La 0.48110 0.36558 0.08116 1.00000
La6 La 0.01890 0.86558 0.91884 1.00000
La7 La 0.44725 0.63765 0.57248 1.00000
La8 La 0.05275 0.13765 0.42752 1.00000
Hf1 Hf 0.30368 0.83768 0.35006 1.00000
Hf2 Hf 0.19632 0.33768 0.64994 1.00000
Hf3 Hf 0.69632 0.16232 0.64994 1.00000
Hf4 Hf 0.80368 0.66232 0.35006 1.00000
Hf5 Hf 0.66125 0.83810 0.13938 1.00000
Hf6 Hf 0.83875 0.33810 0.86062 1.00000
Hf7 Hf 0.33875 0.16190 0.86062 1.00000
Hf8 Hf 0.16125 0.66190 0.13938 1.00000
Si1 Si 0.93549 0.59231 0.74764 1.00000
Si2 Si 0.56451 0.09231 0.25236 1.00000
Si3 Si 0.06451 0.40769 0.25236 1.00000
Si4 Si 0.43549 0.90769 0.74764 1.00000
O1 O 0.50311 0.84676 0.64126 1.00000
O2 O 0.99689 0.34676 0.35874 1.00000
O3 O 0.49689 0.15324 0.35874 1.00000
O4 O 0.00311 0.65324 0.64126 1.00000
O5 O 0.33121 0.78600 0.05513 1.00000
O6 O 0.16879 0.28600 0.94487 1.00000
O7 O 0.66879 0.21400 0.94487 1.00000
O8 O 0.83121 0.71400 0.05513 1.00000
O9 O 0.16884 0.94922 0.43796 1.00000
O10 O 0.33116 0.44922 0.56204 1.00000
O11 O 0.83116 0.05078 0.56204 1.00000
O12 O 0.66884 0.55078 0.43796 1.00000
O13 O 0.61968 0.59100 0.74654 1.00000
O14 O 0.88032 0.09100 0.25346 1.00000
O15 O 0.38032 0.40900 0.25346 1.00000
O16 O 0.11968 0.90900 0.74654 1.00000
O17 O 0.47592 0.95256 0.24557 1.00000
O18 O 0.02408 0.45256 0.75443 1.00000
O19 O 0.52408 0.04744 0.75443 1.00000
O20 O 0.97592 0.54744 0.24557 1.00000
O21 O 0.63287 0.78628 0.43426 1.00000
O22 O 0.86713 0.28628 0.56574 1.00000
O23 O 0.36713 0.21372 0.56574 1.00000
O24 O 0.13287 0.71372 0.43426 1.00000
O25 O 0.80715 0.95252 0.05732 1.00000
O26 O 0.69285 0.45252 0.94268 1.00000
O27 O 0.19285 0.04748 0.94268 1.00000
O28 O 0.30715 0.54748 0.05732 1.00000
O29 O 0.56269 0.84132 0.85101 1.00000
O30 O 0.93731 0.34132 0.14899 1.00000
O31 O 0.43731 0.15868 0.14899 1.00000
O32 O 0.06269 0.65868 0.85101 1.00000
O33 O 0.48119 0.71203 0.24471 1.00000
O34 O 0.01881 0.21203 0.75529 1.00000
O35 O 0.51881 0.28797 0.75529 1.00000
O36 O 0.98119 0.78797 0.24471 1.00000
