LaH2SNO7
Alexandria ALEXAlex-ID: agm005229741 · Space group: P4_1 (#76)
Basic Information
Formula
LaH2SNO7
Alex-ID
agm005229741
Elements
5
Sites
48
Space group
P4_1 (#76)
Crystal system
tetragonal
Volume
667.49
ų
Cell a
8.0186
Å
Cell b
8.0186
Å
Cell c
10.3812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaH2SNO7
La
4.00 · 8.3%
H
8.00 · 16.7%
S
4.00 · 8.3%
N
4.00 · 8.3%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.3528
eV/atom
Formation energy
-1.7610
eV/atom
Corrected total energy
-317.3045
eV
Raw total energy
-294.9866
eV
Electronic Structure
Indirect band gap
2.7308
eV
Direct band gap
2.7452
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E7_133_spg76
Decomposition
La2SO6 N2O La2(SO4)3 LaH12(NO5)3
Computed at
2024-10-19 08:12:20
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: agm005229741).
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 agm005229741
data_agm005229741
_cell_length_a 8.01859
_cell_length_b 8.01859
_cell_length_c 10.38122
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 667.49010
_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 0.23705 0.65089 0.02823 1.00000
La2 La 0.34911 0.23705 0.27823 1.00000
La3 La 0.76295 0.34911 0.52823 1.00000
La4 La 0.65089 0.76295 0.77823 1.00000
H1 H 0.55033 0.55653 0.22567 1.00000
H2 H 0.34636 0.97918 0.61144 1.00000
H3 H 0.44967 0.44347 0.72567 1.00000
H4 H 0.65364 0.02082 0.11144 1.00000
H5 H 0.97918 0.65364 0.36144 1.00000
H6 H 0.44347 0.55033 0.47567 1.00000
H7 H 0.55653 0.44967 0.97567 1.00000
H8 H 0.02082 0.34636 0.86144 1.00000
S1 S 0.71970 0.04079 0.32038 1.00000
S2 S 0.04079 0.28030 0.07038 1.00000
S3 S 0.28030 0.95921 0.82038 1.00000
S4 S 0.95921 0.71970 0.57038 1.00000
N1 N 0.81569 0.14564 0.80895 1.00000
N2 N 0.14564 0.18431 0.55895 1.00000
N3 N 0.85436 0.81569 0.05895 1.00000
N4 N 0.18431 0.85436 0.30895 1.00000
O1 O 0.56084 0.44069 0.33806 1.00000
O2 O 0.09983 0.41482 0.16537 1.00000
O3 O 0.72477 0.88404 0.01041 1.00000
O4 O 0.55931 0.56084 0.58806 1.00000
O5 O 0.14284 0.83263 0.83446 1.00000
O6 O 0.44069 0.43916 0.08806 1.00000
O7 O 0.69929 0.08823 0.73930 1.00000
O8 O 0.90066 0.61976 0.43466 1.00000
O9 O 0.91177 0.69929 0.98930 1.00000
O10 O 0.38024 0.90066 0.68466 1.00000
O11 O 0.16737 0.14284 0.08446 1.00000
O12 O 0.39982 0.50727 0.38699 1.00000
O13 O 0.83263 0.85716 0.58446 1.00000
O14 O 0.43916 0.55931 0.83806 1.00000
O15 O 0.50727 0.60018 0.13699 1.00000
O16 O 0.58518 0.09983 0.41537 1.00000
O17 O 0.88404 0.27523 0.76041 1.00000
O18 O 0.08823 0.30071 0.48930 1.00000
O19 O 0.61976 0.09934 0.18466 1.00000
O20 O 0.60018 0.49273 0.88699 1.00000
O21 O 0.27523 0.11596 0.51041 1.00000
O22 O 0.41482 0.90017 0.91537 1.00000
O23 O 0.90017 0.58518 0.66537 1.00000
O24 O 0.09934 0.38024 0.93466 1.00000
O25 O 0.11596 0.72477 0.26041 1.00000
O26 O 0.49273 0.39982 0.63699 1.00000
O27 O 0.85716 0.16737 0.33446 1.00000
O28 O 0.30071 0.91177 0.23930 1.00000
