SmNpP2(SCl)4
Alexandria ALEXAlex-ID: agm010318983 · Space group: P2_1/c (#14)
Basic Information
Formula
SmNpP2(SCl)4
Alex-ID
agm010318983
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,400.55
ų
Cell a
9.0831
Å
Cell b
8.0337
Å
Cell c
19.4632
Å
α angle
80.45
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SmNpP2(SCl)4
Sm
4.00 · 8.3%
Np
4.00 · 8.3%
P
8.00 · 16.7%
S
16.00 · 33.3%
Cl
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0636
eV/atom
Formation energy
-1.5866
eV/atom
Corrected total energy
-276.1955
eV
Raw total energy
-265.5801
eV
Electronic Structure
Indirect band gap
0.2967
eV
Direct band gap
0.3003
eV
DOS at Fermi level
6.6893
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
ABC2D4E4_25_spg14
Decomposition
NpS2 P4S3 SmCl3 NpCl3 Np(PS3)4
Computed at
2024-08-05 09:51:41.264846
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: agm010318983).
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 agm010318983
data_agm010318983
_cell_length_a 9.08312
_cell_length_b 8.03370
_cell_length_c 19.46318
_cell_angle_alpha 80.44686
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1400.55335
_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
Sm1 Sm 0.68542 0.61915 0.74993 1.00000
Sm2 Sm 0.18542 0.38085 0.75007 1.00000
Sm3 Sm 0.31458 0.38085 0.25007 1.00000
Sm4 Sm 0.81458 0.61915 0.24993 1.00000
Np1 Np 0.68711 0.12954 0.74465 1.00000
Np2 Np 0.18711 0.87046 0.75535 1.00000
Np3 Np 0.31289 0.87046 0.25535 1.00000
Np4 Np 0.81289 0.12954 0.24465 1.00000
P1 P 0.52417 0.94970 0.58290 1.00000
P2 P 0.02417 0.05030 0.91710 1.00000
P3 P 0.47583 0.05030 0.41710 1.00000
P4 P 0.97583 0.94970 0.08290 1.00000
P5 P 0.35754 0.05166 0.91528 1.00000
P6 P 0.85754 0.94834 0.58472 1.00000
P7 P 0.64246 0.94834 0.08472 1.00000
P8 P 0.14246 0.05166 0.41528 1.00000
S1 S 0.38398 0.10679 0.80565 1.00000
S2 S 0.88398 0.89321 0.69435 1.00000
S3 S 0.61602 0.89321 0.19435 1.00000
S4 S 0.11602 0.10679 0.30565 1.00000
S5 S 0.19049 0.23488 0.93157 1.00000
S6 S 0.69049 0.76512 0.56843 1.00000
S7 S 0.80951 0.76512 0.06843 1.00000
S8 S 0.30951 0.23488 0.43157 1.00000
S9 S 0.19068 0.85304 0.91971 1.00000
S10 S 0.69068 0.14696 0.58029 1.00000
S11 S 0.80932 0.14696 0.08029 1.00000
S12 S 0.30932 0.85304 0.41971 1.00000
S13 S 0.49086 0.89548 0.69244 1.00000
S14 S 0.99086 0.10452 0.80756 1.00000
S15 S 0.50914 0.10452 0.30756 1.00000
S16 S 0.00914 0.89548 0.19244 1.00000
Cl1 Cl 0.68630 0.33410 0.84854 1.00000
Cl2 Cl 0.18630 0.66590 0.65146 1.00000
Cl3 Cl 0.31370 0.66590 0.15146 1.00000
Cl4 Cl 0.81370 0.33410 0.34854 1.00000
Cl5 Cl 0.00250 0.58957 0.81742 1.00000
Cl6 Cl 0.50250 0.41043 0.68258 1.00000
Cl7 Cl 0.99750 0.41043 0.18258 1.00000
Cl8 Cl 0.49750 0.58957 0.31742 1.00000
Cl9 Cl 0.68523 0.83133 0.84630 1.00000
Cl10 Cl 0.18523 0.16867 0.65370 1.00000
Cl11 Cl 0.31477 0.16867 0.15370 1.00000
Cl12 Cl 0.81477 0.83133 0.34630 1.00000
Cl13 Cl 0.87236 0.41051 0.68388 1.00000
Cl14 Cl 0.37236 0.58949 0.81612 1.00000
Cl15 Cl 0.12764 0.58949 0.31612 1.00000
Cl16 Cl 0.62764 0.41051 0.18388 1.00000
