SrPH6CI3
Alexandria ALEXAlex-ID: agm001234331 · Space group: P1 (#1)
Basic Information
Formula
SrPH6CI3
Alex-ID
agm001234331
Elements
5
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,221.44
ų
Cell a
9.0262
Å
Cell b
8.3144
Å
Cell c
19.1902
Å
α angle
83.94
°
β angle
121.13
°
γ angle
97.30
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrPH6CI3
I
12.00 · 25.0%
Sr
4.00 · 8.3%
C
4.00 · 8.3%
P
4.00 · 8.3%
H
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0075
eV/atom
Formation energy
-0.6235
eV/atom
Corrected total energy
-191.5759
eV
Raw total energy
-191.5759
eV
Electronic Structure
Indirect band gap
3.8534
eV
Direct band gap
3.8534
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABCD3E6_31_spg1
Decomposition
PI2 PH4I SrI2 P H4C
Computed at
2021-05-31 11:09:33.885028
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: agm001234331).
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 agm001234331
data_agm001234331
_cell_length_a 9.02624
_cell_length_b 8.31435
_cell_length_c 19.19019
_cell_angle_alpha 83.93735
_cell_angle_beta 121.12955
_cell_angle_gamma 97.30108
_cell_volume 1221.44218
_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
I1 I 0.66949 0.19728 0.18013 1.00000
I2 I 0.33721 0.81150 0.83262 1.00000
I3 I 0.34422 0.61069 0.33813 1.00000
I4 I 0.66470 0.39523 0.67490 1.00000
I5 I 0.33084 0.67145 0.10056 1.00000
I6 I 0.66035 0.34628 0.90936 1.00000
I7 I 0.66164 0.13677 0.41366 1.00000
I8 I 0.33464 0.87443 0.59672 1.00000
I9 I 0.16916 0.12984 0.18003 1.00000
I10 I 0.83384 0.88567 0.83952 1.00000
I11 I 0.83612 0.68558 0.34132 1.00000
I12 I 0.16429 0.32949 0.67615 1.00000
Sr1 Sr 0.50467 0.40745 0.25565 1.00000
Sr2 Sr 0.50031 0.60681 0.75037 1.00000
Sr3 Sr 0.49953 0.90663 0.25485 1.00000
Sr4 Sr 0.49915 0.10703 0.75376 1.00000
C1 C 0.84700 0.66405 0.12248 1.00000
C2 C 0.84958 0.84653 0.62296 1.00000
C3 C 0.16365 0.28851 0.45759 1.00000
C4 C 0.18365 0.25618 0.96575 1.00000
P1 P 0.84330 0.75229 0.03215 1.00000
P2 P 0.83642 0.72667 0.54727 1.00000
P3 P 0.16499 0.17076 0.38486 1.00000
P4 P 0.16276 0.27246 0.86709 1.00000
H1 H 0.98253 0.65542 0.17185 1.00000
H2 H 0.78326 0.74121 0.14040 1.00000
H3 H 0.77771 0.54239 0.11024 1.00000
H4 H 0.93637 0.90691 0.04866 1.00000
H5 H 0.92223 0.65670 0.00645 1.00000
H6 H 0.67062 0.77169 0.96752 1.00000
H7 H 0.98389 0.85383 0.67476 1.00000
H8 H 0.81150 0.96820 0.59578 1.00000
H9 H 0.76166 0.78838 0.64349 1.00000
H10 H 0.93735 0.80200 0.51445 1.00000
H11 H 0.90267 0.57455 0.58165 1.00000
H12 H 0.66350 0.69605 0.48204 1.00000
H13 H 0.26507 0.25134 0.51911 1.00000
H14 H 0.18923 0.41725 0.44422 1.00000
H15 H 0.03558 0.26704 0.45231 1.00000
H16 H 0.33257 0.17472 0.39491 1.00000
H17 H 0.11173 0.00604 0.39280 1.00000
H18 H 0.04681 0.22269 0.30410 1.00000
H19 H 0.31573 0.22544 0.01202 1.00000
H20 H 0.16100 0.37300 0.97904 1.00000
H21 H 0.08772 0.16117 0.96597 1.00000
H22 H 0.28149 0.39732 0.86490 1.00000
H23 H 0.20127 0.12780 0.84977 1.00000
H24 H 0.99297 0.30727 0.80419 1.00000
