LaP(SCl)2
Alexandria ALEXAlex-ID: agm010343551 · Space group: P2_1/c (#14)
Basic Information
Formula
LaP(SCl)2
Alex-ID
agm010343551
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,402.50
ų
Cell a
8.3724
Å
Cell b
9.3012
Å
Cell c
18.4548
Å
α angle
90.00
°
β angle
102.60
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LaP(SCl)2
La
8.00 · 16.7%
P
8.00 · 16.7%
S
16.00 · 33.3%
Cl
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0632
eV/atom
Formation energy
-1.8419
eV/atom
Corrected total energy
-257.2087
eV
Raw total energy
-246.5934
eV
Electronic Structure
Indirect band gap
2.4066
eV
Direct band gap
2.4369
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D2_62_spg14
Decomposition
P4S3 LaPS4 P4S7 LaCl3
Computed at
2025-02-13 07:26:11
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: agm010343551).
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 agm010343551
data_agm010343551
_cell_length_a 8.37236
_cell_length_b 9.30119
_cell_length_c 18.45475
_cell_angle_alpha 90.00000
_cell_angle_beta 102.60303
_cell_angle_gamma 90.00000
_cell_volume 1402.49838
_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 0.11944 0.64644 0.24851 1.00000
La2 La 0.88056 0.14644 0.25149 1.00000
La3 La 0.88056 0.35356 0.75149 1.00000
La4 La 0.11944 0.85356 0.74851 1.00000
La5 La 0.62825 0.64673 0.24658 1.00000
La6 La 0.37175 0.14673 0.25342 1.00000
La7 La 0.37175 0.35327 0.75342 1.00000
La8 La 0.62825 0.85327 0.74658 1.00000
P1 P 0.28518 0.48393 0.07194 1.00000
P2 P 0.71482 0.98393 0.42806 1.00000
P3 P 0.71482 0.51607 0.92806 1.00000
P4 P 0.28518 0.01607 0.57194 1.00000
P5 P 0.71500 0.31094 0.42836 1.00000
P6 P 0.28500 0.81094 0.07164 1.00000
P7 P 0.28500 0.68906 0.57164 1.00000
P8 P 0.71500 0.18906 0.92836 1.00000
S1 S 0.65605 0.34194 0.31215 1.00000
S2 S 0.34395 0.84194 0.18785 1.00000
S3 S 0.34395 0.65806 0.68785 1.00000
S4 S 0.65605 0.15806 0.81215 1.00000
S5 S 0.90560 0.14741 0.43798 1.00000
S6 S 0.09440 0.64741 0.06202 1.00000
S7 S 0.09440 0.85259 0.56202 1.00000
S8 S 0.90560 0.35259 0.93798 1.00000
S9 S 0.53443 0.14738 0.43944 1.00000
S10 S 0.46557 0.64738 0.06056 1.00000
S11 S 0.46557 0.85262 0.56056 1.00000
S12 S 0.53443 0.35262 0.93944 1.00000
S13 S 0.34414 0.45149 0.18796 1.00000
S14 S 0.65586 0.95149 0.31204 1.00000
S15 S 0.65586 0.54851 0.81204 1.00000
S16 S 0.34414 0.04851 0.68796 1.00000
Cl1 Cl 0.92654 0.64609 0.35586 1.00000
Cl2 Cl 0.07346 0.14609 0.14414 1.00000
Cl3 Cl 0.07346 0.35391 0.64414 1.00000
Cl4 Cl 0.92654 0.85391 0.85586 1.00000
Cl5 Cl 0.15642 0.96224 0.32074 1.00000
Cl6 Cl 0.84358 0.46224 0.17926 1.00000
Cl7 Cl 0.84358 0.03776 0.67926 1.00000
Cl8 Cl 0.15642 0.53776 0.82074 1.00000
Cl9 Cl 0.42300 0.64648 0.35244 1.00000
Cl10 Cl 0.57700 0.14648 0.14756 1.00000
Cl11 Cl 0.57700 0.35352 0.64756 1.00000
Cl12 Cl 0.42300 0.85352 0.85244 1.00000
Cl13 Cl 0.84406 0.83102 0.17963 1.00000
Cl14 Cl 0.15594 0.33102 0.32037 1.00000
Cl15 Cl 0.15594 0.16898 0.82037 1.00000
Cl16 Cl 0.84406 0.66898 0.67963 1.00000
