Pr3GeS2N3
Alexandria ALEXAlex-ID: agm033407075 · Space group: R-3 (#148)
Basic Information
Formula
Pr3GeS2N3
Alex-ID
agm033407075
Elements
4
Sites
54
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,095.30
ų
Cell a
11.5049
Å
Cell b
11.5049
Å
Cell c
11.5049
Å
α angle
111.11
°
β angle
111.11
°
γ angle
111.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr3GeS2N3
Pr
18.00 · 33.3%
Ge
6.00 · 11.1%
S
12.00 · 22.2%
N
18.00 · 33.3%
Energy & Stability
Energy above hull
0.0013
eV/atom
Formation energy
-1.5987
eV/atom
Corrected total energy
-392.8174
eV
Raw total energy
-384.8558
eV
Electronic Structure
Indirect band gap
2.0410
eV
Direct band gap
2.0710
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D3_24_spg148
Decomposition
Pr4S3N2 Pr3S3N Pr3Ge6N11
Computed at
2024-09-05 03:29:55.418958
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: agm033407075).
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 agm033407075
data_agm033407075
_cell_length_a 11.50490
_cell_length_b 11.50490
_cell_length_c 11.50490
_cell_angle_alpha 111.11175
_cell_angle_beta 111.11175
_cell_angle_gamma 111.11175
_cell_volume 1095.30327
_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 0.12334 0.95664 0.24631 1.00000
Pr2 Pr 0.28729 0.68366 0.38481 1.00000
Pr3 Pr 0.87666 0.04336 0.75369 1.00000
Pr4 Pr 0.31634 0.61519 0.71271 1.00000
Pr5 Pr 0.82761 0.54441 0.04045 1.00000
Pr6 Pr 0.71271 0.31634 0.61519 1.00000
Pr7 Pr 0.95664 0.24631 0.12334 1.00000
Pr8 Pr 0.04336 0.75369 0.87666 1.00000
Pr9 Pr 0.45559 0.95955 0.17239 1.00000
Pr10 Pr 0.38481 0.28729 0.68366 1.00000
Pr11 Pr 0.54441 0.04045 0.82761 1.00000
Pr12 Pr 0.24631 0.12334 0.95664 1.00000
Pr13 Pr 0.04045 0.82761 0.54441 1.00000
Pr14 Pr 0.61519 0.71271 0.31634 1.00000
Pr15 Pr 0.17239 0.45559 0.95955 1.00000
Pr16 Pr 0.75369 0.87666 0.04336 1.00000
Pr17 Pr 0.95955 0.17239 0.45559 1.00000
Pr18 Pr 0.68366 0.38481 0.28729 1.00000
Ge1 Ge 0.29530 0.39894 0.20965 1.00000
Ge2 Ge 0.60106 0.79035 0.70470 1.00000
Ge3 Ge 0.39894 0.20965 0.29530 1.00000
Ge4 Ge 0.79035 0.70470 0.60106 1.00000
Ge5 Ge 0.20965 0.29530 0.39894 1.00000
Ge6 Ge 0.70470 0.60106 0.79035 1.00000
S1 S 0.29412 0.87789 0.83862 1.00000
S2 S 0.83862 0.29412 0.87789 1.00000
S3 S 0.01522 0.46156 0.68674 1.00000
S4 S 0.68674 0.01522 0.46156 1.00000
S5 S 0.53844 0.31326 0.98478 1.00000
S6 S 0.31326 0.98478 0.53844 1.00000
S7 S 0.12211 0.16138 0.70588 1.00000
S8 S 0.16138 0.70588 0.12211 1.00000
S9 S 0.70588 0.12211 0.16138 1.00000
S10 S 0.46156 0.68674 0.01522 1.00000
S11 S 0.98478 0.53844 0.31326 1.00000
S12 S 0.87789 0.83862 0.29412 1.00000
N1 N 0.42573 0.78370 0.64259 1.00000
N2 N 0.75087 0.99019 0.88353 1.00000
N3 N 0.23133 0.42796 0.33952 1.00000
N4 N 0.24913 0.00981 0.11647 1.00000
N5 N 0.11647 0.24913 0.00981 1.00000
N6 N 0.76867 0.57204 0.66048 1.00000
N7 N 0.00981 0.11647 0.24913 1.00000
N8 N 0.99019 0.88353 0.75087 1.00000
N9 N 0.42796 0.33952 0.23133 1.00000
N10 N 0.88353 0.75087 0.99019 1.00000
N11 N 0.57204 0.66048 0.76867 1.00000
N12 N 0.21630 0.35741 0.57427 1.00000
N13 N 0.78370 0.64259 0.42573 1.00000
N14 N 0.66048 0.76867 0.57204 1.00000
N15 N 0.57427 0.21630 0.35741 1.00000
N16 N 0.33952 0.23133 0.42796 1.00000
N17 N 0.35741 0.57427 0.21630 1.00000
N18 N 0.64259 0.42573 0.78370 1.00000
