Sr3(SnP2)2
Alexandria ALEXAlex-ID: agm005258519 · Space group: Cmce (#64)
Basic Information
Formula
Sr3(SnP2)2
Alex-ID
agm005258519
Elements
3
Sites
108
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
3,043.73
ų
Cell a
14.1840
Å
Cell b
14.1840
Å
Cell c
18.8848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.76
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr3(SnP2)2
Sr
36.00 · 33.3%
Sn
24.00 · 22.2%
P
48.00 · 44.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7742
eV/atom
Corrected total energy
-500.1744
eV
Raw total energy
-500.1743
eV
Electronic Structure
Indirect band gap
0.9778
eV
Direct band gap
0.9812
eV
DOS at Fermi level
-0.3859
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C4_111_spg64
Decomposition
Sr3(SnP2)2
Computed at
2023-05-04 19:32:58.518785
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: agm005258519).
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 agm005258519
data_agm005258519
_cell_length_a 14.18398
_cell_length_b 14.18398
_cell_length_c 18.88479
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 126.76278
_cell_volume 3043.73152
_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
Sr1 Sr 0.29344 0.12677 0.63182 1.00000
Sr2 Sr 0.93653 0.93653 0.72847 1.00000
Sr3 Sr 0.28170 0.61913 0.75916 1.00000
Sr4 Sr 0.78170 0.11913 0.74084 1.00000
Sr5 Sr 0.45416 0.96585 0.87240 1.00000
Sr6 Sr 0.71830 0.38087 0.24084 1.00000
Sr7 Sr 0.62677 0.79344 0.86818 1.00000
Sr8 Sr 0.70656 0.87323 0.36818 1.00000
Sr9 Sr 0.38087 0.71830 0.24084 1.00000
Sr10 Sr 0.06347 0.06347 0.27153 1.00000
Sr11 Sr 0.43653 0.43653 0.77153 1.00000
Sr12 Sr 0.88087 0.21830 0.25916 1.00000
Sr13 Sr 0.54584 0.03415 0.12760 1.00000
Sr14 Sr 0.12677 0.29344 0.63182 1.00000
Sr15 Sr 0.20656 0.37323 0.13182 1.00000
Sr16 Sr 0.00000 0.00000 0.00000 1.00000
Sr17 Sr 0.95416 0.46585 0.62760 1.00000
Sr18 Sr 0.17536 0.82464 0.50000 1.00000
Sr19 Sr 0.03415 0.54584 0.12760 1.00000
Sr20 Sr 0.11913 0.78170 0.74084 1.00000
Sr21 Sr 0.61913 0.28170 0.75916 1.00000
Sr22 Sr 0.79344 0.62677 0.86818 1.00000
Sr23 Sr 0.53415 0.04584 0.37240 1.00000
Sr24 Sr 0.82464 0.17536 0.50000 1.00000
Sr25 Sr 0.04584 0.53415 0.37240 1.00000
Sr26 Sr 0.37323 0.20656 0.13182 1.00000
Sr27 Sr 0.96585 0.45416 0.87240 1.00000
Sr28 Sr 0.56347 0.56347 0.22847 1.00000
Sr29 Sr 0.50000 0.50000 0.00000 1.00000
Sr30 Sr 0.50000 0.50000 0.50000 1.00000
Sr31 Sr 0.87323 0.70656 0.36818 1.00000
Sr32 Sr 0.67536 0.32464 0.00000 1.00000
Sr33 Sr 0.46585 0.95416 0.62760 1.00000
Sr34 Sr 0.32464 0.67536 0.00000 1.00000
Sr35 Sr 0.21830 0.88087 0.25916 1.00000
Sr36 Sr 0.00000 0.00000 0.50000 1.00000
Sn1 Sn 0.93615 0.76524 0.17850 1.00000
Sn2 Sn 0.23476 0.06385 0.82150 1.00000
Sn3 Sn 0.79159 0.62695 0.06465 1.00000
Sn4 Sn 0.22820 0.90346 0.06102 1.00000
Sn5 Sn 0.20841 0.37305 0.93535 1.00000
Sn6 Sn 0.12695 0.29159 0.43535 1.00000
Sn7 Sn 0.59654 0.27180 0.56102 1.00000
Sn8 Sn 0.43615 0.26524 0.32150 1.00000
Sn9 Sn 0.26524 0.43615 0.32150 1.00000
Sn10 Sn 0.56385 0.73476 0.67850 1.00000
Sn11 Sn 0.06385 0.23476 0.82150 1.00000
Sn12 Sn 0.70841 0.87305 0.56465 1.00000
Sn13 Sn 0.37305 0.20841 0.93535 1.00000
Sn14 Sn 0.62695 0.79159 0.06465 1.00000
Sn15 Sn 0.09654 0.77180 0.93898 1.00000
Sn16 Sn 0.29159 0.12695 0.43535 1.00000
Sn17 Sn 0.90346 0.22820 0.06102 1.00000
Sn18 Sn 0.73476 0.56385 0.67850 1.00000
Sn19 Sn 0.87305 0.70841 0.56465 1.00000
Sn20 Sn 0.77180 0.09654 0.93898 1.00000
Sn21 Sn 0.40346 0.72820 0.43898 1.00000
Sn22 Sn 0.76524 0.93615 0.17850 1.00000
Sn23 Sn 0.27180 0.59654 0.56102 1.00000
Sn24 Sn 0.72820 0.40346 0.43898 1.00000
P1 P 0.70563 0.21329 0.62705 1.00000
P2 P 0.46495 0.61947 0.36450 1.00000
P3 P 0.71329 0.20563 0.87295 1.00000
P4 P 0.79437 0.28671 0.12705 1.00000
P5 P 0.53505 0.38053 0.63550 1.00000
P6 P 0.05877 0.88468 0.61562 1.00000
P7 P 0.78671 0.29437 0.37295 1.00000
P8 P 0.11532 0.94123 0.38438 1.00000
P9 P 0.61532 0.44123 0.11562 1.00000
P10 P 0.92028 0.58880 0.48972 1.00000
P11 P 0.74984 0.74984 0.98737 1.00000
P12 P 0.20563 0.71329 0.87295 1.00000
P13 P 0.81493 0.81493 0.25050 1.00000
P14 P 0.07972 0.41120 0.51028 1.00000
P15 P 0.13617 0.46536 0.24833 1.00000
P16 P 0.91120 0.57972 0.98972 1.00000
P17 P 0.03464 0.36383 0.74833 1.00000
P18 P 0.94123 0.11532 0.38438 1.00000
P19 P 0.36383 0.03464 0.74833 1.00000
P20 P 0.21329 0.70563 0.62705 1.00000
P21 P 0.03505 0.88053 0.86450 1.00000
P22 P 0.18507 0.18507 0.74950 1.00000
P23 P 0.24984 0.24984 0.51263 1.00000
P24 P 0.63617 0.96536 0.25167 1.00000
P25 P 0.57972 0.91120 0.98972 1.00000
P26 P 0.38053 0.53505 0.63550 1.00000
P27 P 0.28671 0.79437 0.12705 1.00000
P28 P 0.68507 0.68507 0.75050 1.00000
P29 P 0.31493 0.31493 0.24950 1.00000
P30 P 0.96536 0.63617 0.25167 1.00000
P31 P 0.25016 0.25016 0.01263 1.00000
P32 P 0.86383 0.53464 0.75167 1.00000
P33 P 0.53464 0.86383 0.75167 1.00000
P34 P 0.75016 0.75016 0.48737 1.00000
P35 P 0.44123 0.61532 0.11562 1.00000
P36 P 0.88468 0.05877 0.61562 1.00000
P37 P 0.46536 0.13617 0.24833 1.00000
P38 P 0.11947 0.96495 0.13550 1.00000
P39 P 0.58880 0.92028 0.48972 1.00000
P40 P 0.61947 0.46495 0.36450 1.00000
P41 P 0.96495 0.11947 0.13550 1.00000
P42 P 0.38468 0.55877 0.88438 1.00000
P43 P 0.29437 0.78671 0.37295 1.00000
P44 P 0.88053 0.03505 0.86450 1.00000
P45 P 0.42028 0.08880 0.01028 1.00000
P46 P 0.55877 0.38468 0.88438 1.00000
P47 P 0.41120 0.07972 0.51028 1.00000
P48 P 0.08880 0.42028 0.01028 1.00000
