La5As4(ClO4)3
Alexandria ALEXAlex-ID: agm016941394 · Space group: P2/c (#13)
Basic Information
Formula
La5As4(ClO4)3
Alex-ID
agm016941394
Elements
4
Sites
48
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
844.99
ų
Cell a
5.5525
Å
Cell b
10.5953
Å
Cell c
17.3051
Å
α angle
56.10
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La5As4(ClO4)3
La
10.00 · 20.8%
As
8.00 · 16.7%
Cl
6.00 · 12.5%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.9376
eV/atom
Corrected total energy
-353.9952
eV
Raw total energy
-337.1402
eV
Electronic Structure
Indirect band gap
3.5755
eV
Direct band gap
3.5833
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C5D12_2_spg13
Decomposition
La5As4(ClO4)3
Computed at
2024-09-05 08:17:46.704601
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: agm016941394).
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 agm016941394
data_agm016941394
_cell_length_a 5.55251
_cell_length_b 10.59529
_cell_length_c 17.30512
_cell_angle_alpha 56.09848
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 844.99435
_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 0.76241 0.00560 0.91294 1.00000
La2 La 0.74494 0.66238 0.53247 1.00000
La3 La 0.23759 0.00560 0.41294 1.00000
La4 La 0.71425 0.00000 0.25000 1.00000
La5 La 0.74494 0.33762 0.96753 1.00000
La6 La 0.25506 0.33762 0.46753 1.00000
La7 La 0.23759 0.99440 0.08706 1.00000
La8 La 0.28575 0.00000 0.75000 1.00000
La9 La 0.76241 0.99440 0.58706 1.00000
La10 La 0.25506 0.66238 0.03247 1.00000
As1 As 0.26249 0.26897 0.13778 1.00000
As2 As 0.73751 0.26897 0.63778 1.00000
As3 As 0.76279 0.74443 0.14813 1.00000
As4 As 0.73751 0.73103 0.86222 1.00000
As5 As 0.23721 0.74443 0.64813 1.00000
As6 As 0.23721 0.25557 0.85187 1.00000
As7 As 0.76279 0.25557 0.35187 1.00000
As8 As 0.26249 0.73103 0.36222 1.00000
Cl1 Cl 0.75364 0.50375 0.42037 1.00000
Cl2 Cl 0.75364 0.49625 0.07963 1.00000
Cl3 Cl 0.74842 0.50000 0.75000 1.00000
Cl4 Cl 0.25158 0.50000 0.25000 1.00000
Cl5 Cl 0.24636 0.50375 0.92037 1.00000
Cl6 Cl 0.24636 0.49625 0.57963 1.00000
O1 O 0.48712 0.17417 0.93601 1.00000
O2 O 0.99897 0.18536 0.44479 1.00000
O3 O 0.00103 0.18536 0.94479 1.00000
O4 O 0.51288 0.17417 0.43601 1.00000
O5 O 0.65846 0.86351 0.74335 1.00000
O6 O 0.17968 0.90485 0.65499 1.00000
O7 O 0.01028 0.82063 0.37999 1.00000
O8 O 0.98972 0.82063 0.87999 1.00000
O9 O 0.00103 0.81464 0.55521 1.00000
O10 O 0.82032 0.90485 0.15499 1.00000
O11 O 0.34154 0.13649 0.25665 1.00000
O12 O 0.98972 0.17937 0.62001 1.00000
O13 O 0.01028 0.17937 0.12001 1.00000
O14 O 0.99897 0.81464 0.05521 1.00000
O15 O 0.51126 0.80926 0.90316 1.00000
O16 O 0.48712 0.82583 0.56399 1.00000
O17 O 0.48874 0.19074 0.09684 1.00000
O18 O 0.65846 0.13649 0.75665 1.00000
O19 O 0.51288 0.82583 0.06399 1.00000
O20 O 0.17968 0.09515 0.84501 1.00000
O21 O 0.34154 0.86351 0.24335 1.00000
O22 O 0.82032 0.09515 0.34501 1.00000
O23 O 0.51126 0.19074 0.59684 1.00000
O24 O 0.48874 0.80926 0.40316 1.00000
