Pr3GePO9
Alexandria ALEXAlex-ID: agm005279628 · Space group: P2_1/c (#14)
Basic Information
Formula
Pr3GePO9
Alex-ID
agm005279628
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
798.06
ų
Cell a
12.6155
Å
Cell b
7.1311
Å
Cell c
9.8642
Å
α angle
64.07
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr3GePO9
Pr
12.00 · 21.4%
Ge
4.00 · 7.1%
P
4.00 · 7.1%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.3372
eV/atom
Corrected total energy
-462.8400
eV
Raw total energy
-437.5575
eV
Electronic Structure
Indirect band gap
4.5779
eV
Direct band gap
4.6479
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC3D9_34_spg14
Decomposition
Pr3GePO9
Computed at
2023-01-01 22:41:51.077679
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: agm005279628).
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 agm005279628
data_agm005279628
_cell_length_a 12.61553
_cell_length_b 7.13113
_cell_length_c 9.86425
_cell_angle_alpha 64.06641
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 798.05631
_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 0.39035 0.63522 0.37521 1.00000
Pr2 Pr 0.89035 0.36478 0.12479 1.00000
Pr3 Pr 0.60965 0.36478 0.62479 1.00000
Pr4 Pr 0.10965 0.63522 0.87521 1.00000
Pr5 Pr 0.12900 0.38796 0.35563 1.00000
Pr6 Pr 0.62900 0.61204 0.14437 1.00000
Pr7 Pr 0.87100 0.61204 0.64437 1.00000
Pr8 Pr 0.37100 0.38796 0.85563 1.00000
Pr9 Pr 0.36676 0.03809 0.62947 1.00000
Pr10 Pr 0.86676 0.96191 0.87053 1.00000
Pr11 Pr 0.63324 0.96191 0.37053 1.00000
Pr12 Pr 0.13324 0.03809 0.12947 1.00000
Ge1 Ge 0.60240 0.80409 0.73546 1.00000
Ge2 Ge 0.10240 0.19591 0.76454 1.00000
Ge3 Ge 0.39760 0.19591 0.26454 1.00000
Ge4 Ge 0.89760 0.80409 0.23546 1.00000
P1 P 0.33675 0.77879 0.02288 1.00000
P2 P 0.83675 0.22121 0.47712 1.00000
P3 P 0.66325 0.22121 0.97712 1.00000
P4 P 0.16325 0.77879 0.52288 1.00000
O1 O 0.17451 0.17687 0.61962 1.00000
O2 O 0.67451 0.82313 0.88038 1.00000
O3 O 0.82549 0.82313 0.38038 1.00000
O4 O 0.32549 0.17687 0.11962 1.00000
O5 O 0.42503 0.93788 0.41145 1.00000
O6 O 0.92503 0.06212 0.08855 1.00000
O7 O 0.57497 0.06212 0.58855 1.00000
O8 O 0.07497 0.93788 0.91145 1.00000
O9 O 0.42153 0.37095 0.62352 1.00000
O10 O 0.92153 0.62905 0.87648 1.00000
O11 O 0.57847 0.62905 0.37648 1.00000
O12 O 0.07847 0.37095 0.12352 1.00000
O13 O 0.32599 0.31261 0.36607 1.00000
O14 O 0.82599 0.68739 0.13393 1.00000
O15 O 0.67401 0.68739 0.63393 1.00000
O16 O 0.17401 0.31261 0.86607 1.00000
O17 O 0.34359 0.00140 0.89202 1.00000
O18 O 0.84359 0.99860 0.60798 1.00000
O19 O 0.65641 0.99860 0.10798 1.00000
O20 O 0.15641 0.00140 0.39202 1.00000
O21 O 0.05556 0.71321 0.60672 1.00000
O22 O 0.55556 0.28679 0.89328 1.00000
O23 O 0.94444 0.28679 0.39328 1.00000
O24 O 0.44444 0.71321 0.10672 1.00000
O25 O 0.25665 0.76103 0.15010 1.00000
O26 O 0.75665 0.23897 0.34990 1.00000
O27 O 0.74335 0.23897 0.84990 1.00000
O28 O 0.24335 0.76103 0.65010 1.00000
O29 O 0.29619 0.62823 0.95930 1.00000
O30 O 0.79619 0.37177 0.54070 1.00000
O31 O 0.70381 0.37177 0.04070 1.00000
O32 O 0.20381 0.62823 0.45930 1.00000
O33 O 0.02895 0.70995 0.27301 1.00000
O34 O 0.52895 0.29005 0.22699 1.00000
O35 O 0.97105 0.29005 0.72699 1.00000
O36 O 0.47105 0.70995 0.77301 1.00000
