Pr12Sn4GeSe28
Alexandria ALEXAlex-ID: agm021095014 · Space group: P1 (#1)
Basic Information
Formula
Pr12Sn4GeSe28
Alex-ID
agm021095014
Elements
4
Sites
45
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,258.36
ų
Cell a
10.6573
Å
Cell b
12.8025
Å
Cell c
12.4136
Å
α angle
120.95
°
β angle
115.36
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr12Sn4GeSe28
Pr
12.00 · 26.7%
Sn
4.00 · 8.9%
Ge
1.00 · 2.2%
Se
28.00 · 62.2%
Energy & Stability
Energy above hull
0.0468
eV/atom
Formation energy
-1.3486
eV/atom
Corrected total energy
-236.4615
eV
Raw total energy
-236.4615
eV
Electronic Structure
Indirect band gap
0.3960
eV
Direct band gap
0.4639
eV
DOS at Fermi level
-0.7023
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C12D28_0_spg1
Decomposition
Pr8Se15 Pr6Ge3Se14 GeSe2 SnSe
Computed at
2025-02-04 20:07:15
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: agm021095014).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm021095014
data_agm021095014
_cell_length_a 10.65729
_cell_length_b 12.80249
_cell_length_c 12.41356
_cell_angle_alpha 120.95271
_cell_angle_beta 115.36417
_cell_angle_gamma 89.99599
_cell_volume 1258.35988
_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 0.13389 0.51861 0.34892 1.00000
Pr2 Pr 0.15378 0.00720 0.36613 1.00000
Pr3 Pr 0.63868 0.72230 0.78753 1.00000
Pr4 Pr 0.64957 0.23228 0.78762 1.00000
Pr5 Pr 0.21595 0.75094 0.85015 1.00000
Pr6 Pr 0.21071 0.27337 0.86557 1.00000
Pr7 Pr 0.86129 0.39262 0.64861 1.00000
Pr8 Pr 0.85787 0.92212 0.63467 1.00000
Pr9 Pr 0.36590 0.21810 0.23027 1.00000
Pr10 Pr 0.34784 0.67422 0.20767 1.00000
Pr11 Pr 0.78185 0.17263 0.14363 1.00000
Pr12 Pr 0.78461 0.63824 0.13488 1.00000
Sn1 Sn 0.33204 0.37920 0.66668 1.00000
Sn2 Sn 0.33443 0.87945 0.66737 1.00000
Sn3 Sn 0.67471 0.47085 0.33916 1.00000
Sn4 Sn 0.65598 0.96175 0.32221 1.00000
Ge1 Ge 0.00371 0.99410 0.00102 1.00000
Se1 Se 0.32760 0.57002 0.65258 1.00000
Se2 Se 0.34037 0.08435 0.68169 1.00000
Se3 Se 0.66737 0.66673 0.33688 1.00000
Se4 Se 0.66426 0.16257 0.32848 1.00000
Se5 Se 0.43588 0.71920 0.51983 1.00000
Se6 Se 0.43182 0.21809 0.51450 1.00000
Se7 Se 0.48405 0.91779 0.91809 1.00000
Se8 Se 0.48338 0.41712 0.91588 1.00000
Se9 Se 0.08247 0.74995 0.57242 1.00000
Se10 Se 0.08439 0.23786 0.56427 1.00000
Se11 Se 0.59325 0.46613 0.50473 1.00000
Se12 Se 0.54864 0.94761 0.46703 1.00000
Se13 Se 0.51363 0.26020 0.08751 1.00000
Se14 Se 0.50918 0.74747 0.07625 1.00000
Se15 Se 0.92478 0.43715 0.44863 1.00000
Se16 Se 0.90448 0.91666 0.40424 1.00000
Se17 Se 0.83746 0.40096 0.10756 1.00000
Se18 Se 0.86979 0.93413 0.10071 1.00000
Se19 Se 0.90301 0.77010 0.76779 1.00000
Se20 Se 0.88920 0.20677 0.72611 1.00000
Se21 Se 0.26797 0.42994 0.16458 1.00000
Se22 Se 0.23663 0.95185 0.13621 1.00000
Se23 Se 0.15413 0.54764 0.89112 1.00000
Se24 Se 0.15263 0.05779 0.90296 1.00000
Se25 Se 0.10022 0.23324 0.25295 1.00000
Se26 Se 0.10642 0.73353 0.26404 1.00000
Se27 Se 0.73832 0.52623 0.84412 1.00000
Se28 Se 0.74591 0.02892 0.84675 1.00000
