PrSmAs2(SI)4
Alexandria ALEXAlex-ID: agm010355683 · Space group: P2_1/c (#14)
Basic Information
Formula
PrSmAs2(SI)4
Alex-ID
agm010355683
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,600.12
ų
Cell a
8.7116
Å
Cell b
10.1869
Å
Cell c
18.4665
Å
α angle
90.00
°
β angle
102.47
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PrSmAs2(SI)4
Pr
4.00 · 8.3%
Sm
4.00 · 8.3%
As
8.00 · 16.7%
S
16.00 · 33.3%
I
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0035
eV/atom
Formation energy
-1.2069
eV/atom
Corrected total energy
-224.0007
eV
Raw total energy
-213.3853
eV
Electronic Structure
Indirect band gap
2.0204
eV
Direct band gap
2.0801
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
PrAs(SI)2 SmSI AsSI
Computed at
2025-01-10 20:02:41.380181
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: agm010355683).
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 agm010355683
data_agm010355683
_cell_length_a 8.71162
_cell_length_b 10.18688
_cell_length_c 18.46653
_cell_angle_alpha 90.00000
_cell_angle_beta 102.47295
_cell_angle_gamma 90.00000
_cell_volume 1600.11969
_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
Pr1 Pr 0.62843 0.07051 0.73744 1.00000
Pr2 Pr 0.37157 0.57051 0.76256 1.00000
Pr3 Pr 0.37157 0.92949 0.26256 1.00000
Pr4 Pr 0.62843 0.42949 0.23744 1.00000
Sm1 Sm 0.09957 0.04728 0.72647 1.00000
Sm2 Sm 0.90043 0.54728 0.77353 1.00000
Sm3 Sm 0.90043 0.95272 0.27353 1.00000
Sm4 Sm 0.09957 0.45272 0.22647 1.00000
As1 As 0.76878 0.97862 0.55262 1.00000
As2 As 0.23122 0.47862 0.94738 1.00000
As3 As 0.23122 0.02138 0.44738 1.00000
As4 As 0.76878 0.52138 0.05262 1.00000
As5 As 0.19511 0.79185 0.90929 1.00000
As6 As 0.80489 0.29185 0.59071 1.00000
As7 As 0.80489 0.20815 0.09071 1.00000
As8 As 0.19511 0.70815 0.40929 1.00000
S1 S 0.12697 0.76377 0.78482 1.00000
S2 S 0.87303 0.26377 0.71518 1.00000
S3 S 0.87303 0.23623 0.21518 1.00000
S4 S 0.12697 0.73623 0.28482 1.00000
S5 S 0.40650 0.64163 0.92843 1.00000
S6 S 0.59350 0.14163 0.57157 1.00000
S7 S 0.59350 0.35837 0.07157 1.00000
S8 S 0.40650 0.85837 0.42843 1.00000
S9 S 0.02193 0.62473 0.93454 1.00000
S10 S 0.97807 0.12473 0.56546 1.00000
S11 S 0.97807 0.37527 0.06546 1.00000
S12 S 0.02193 0.87527 0.43454 1.00000
S13 S 0.82495 0.90079 0.66993 1.00000
S14 S 0.17505 0.40079 0.83007 1.00000
S15 S 0.17505 0.09921 0.33007 1.00000
S16 S 0.82495 0.59921 0.16993 1.00000
I1 I 0.40409 0.04690 0.86119 1.00000
I2 I 0.59591 0.54690 0.63881 1.00000
I3 I 0.59591 0.95310 0.13881 1.00000
I4 I 0.40409 0.45310 0.36119 1.00000
I5 I 0.66359 0.38640 0.85469 1.00000
I6 I 0.33641 0.88640 0.64531 1.00000
I7 I 0.33641 0.61360 0.14531 1.00000
I8 I 0.66359 0.11360 0.35469 1.00000
I9 I 0.94685 0.05946 0.86992 1.00000
I10 I 0.05315 0.55946 0.63008 1.00000
I11 I 0.05315 0.94054 0.13008 1.00000
I12 I 0.94685 0.44054 0.36992 1.00000
I13 I 0.32964 0.26627 0.67909 1.00000
I14 I 0.67036 0.76627 0.82091 1.00000
I15 I 0.67036 0.73373 0.32091 1.00000
I16 I 0.32964 0.23373 0.17909 1.00000
