Pr12Ge5Te28
Alexandria ALEXAlex-ID: agm008213639 · Space group: P1 (#1)
Basic Information
Formula
Pr12Ge5Te28
Alex-ID
agm008213639
Elements
3
Sites
45
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,492.39
ų
Cell a
11.4719
Å
Cell b
13.0902
Å
Cell c
13.2073
Å
α angle
119.69
°
β angle
115.72
°
γ angle
90.02
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr12Ge5Te28
Pr
12.00 · 26.7%
Ge
5.00 · 11.1%
Te
28.00 · 62.2%
Energy & Stability
Energy above hull
0.0691
eV/atom
Formation energy
-0.9743
eV/atom
Corrected total energy
-212.3061
eV
Raw total energy
-212.3061
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
24.4998
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B12C28_0_spg1
Decomposition
Pr2Te5 GeTe Pr8Te15
Computed at
2025-02-26 20:30:16
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: agm008213639).
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 agm008213639
data_agm008213639
_cell_length_a 11.47190
_cell_length_b 13.09022
_cell_length_c 13.20733
_cell_angle_alpha 119.68622
_cell_angle_beta 115.72272
_cell_angle_gamma 90.02073
_cell_volume 1492.39172
_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 0.77696 0.69740 0.64873 1.00000
Pr2 Pr 0.77176 0.20574 0.64156 1.00000
Pr3 Pr 0.87208 0.49886 0.22960 1.00000
Pr4 Pr 0.87029 0.98531 0.22158 1.00000
Pr5 Pr 0.35767 0.44959 0.13052 1.00000
Pr6 Pr 0.35175 0.93745 0.12747 1.00000
Pr7 Pr 0.22643 0.30557 0.36084 1.00000
Pr8 Pr 0.22582 0.80794 0.35040 1.00000
Pr9 Pr 0.12558 0.51842 0.77436 1.00000
Pr10 Pr 0.13293 0.01332 0.77374 1.00000
Pr11 Pr 0.64970 0.56893 0.87382 1.00000
Pr12 Pr 0.63989 0.05982 0.86774 1.00000
Ge1 Ge 0.66551 0.25388 0.33069 1.00000
Ge2 Ge 0.66777 0.75630 0.33570 1.00000
Ge3 Ge 0.33314 0.66972 0.66558 1.00000
Ge4 Ge 0.33327 0.17093 0.66774 1.00000
Ge5 Ge 0.99998 0.26195 0.00048 1.00000
Te1 Te 0.66600 0.45300 0.33301 1.00000
Te2 Te 0.66753 0.95279 0.33351 1.00000
Te3 Te 0.33554 0.37161 0.67319 1.00000
Te4 Te 0.33110 0.86518 0.66049 1.00000
Te5 Te 0.57797 0.04966 0.09161 1.00000
Te6 Te 0.58286 0.55461 0.09468 1.00000
Te7 Te 0.50817 0.21106 0.41280 1.00000
Te8 Te 0.51756 0.71909 0.42611 1.00000
Te9 Te 0.90676 0.24649 0.48093 1.00000
Te10 Te 0.90648 0.75120 0.49272 1.00000
Te11 Te 0.41903 0.70767 0.90583 1.00000
Te12 Te 0.42011 0.20804 0.90799 1.00000
Te13 Te 0.48725 0.54344 0.58016 1.00000
Te14 Te 0.48737 0.04597 0.58081 1.00000
Te15 Te 0.09252 0.51091 0.51293 1.00000
Te16 Te 0.09338 0.01077 0.51258 1.00000
Te17 Te 0.09415 0.30112 0.83339 1.00000
Te18 Te 0.09528 0.80403 0.83626 1.00000
Te19 Te 0.73955 0.33781 0.90616 1.00000
Te20 Te 0.73975 0.83773 0.90390 1.00000
Te21 Te 0.16343 0.01474 0.25790 1.00000
Te22 Te 0.16740 0.51532 0.26207 1.00000
Te23 Te 0.90708 0.71745 0.16653 1.00000
Te24 Te 0.90355 0.22200 0.15816 1.00000
Te25 Te 0.26065 0.68022 0.09353 1.00000
Te26 Te 0.25349 0.19200 0.09681 1.00000
Te27 Te 0.84248 0.01786 0.74708 1.00000
Te28 Te 0.83304 0.50212 0.73831 1.00000
