Pr(Ga11O17)3
Alexandria ALEXAlex-ID: agm008107643 · Space group: C2/m (#12)
Basic Information
Formula
Pr(Ga11O17)3
Alex-ID
agm008107643
Elements
3
Sites
85
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,066.16
ų
Cell a
10.2721
Å
Cell b
10.2721
Å
Cell c
12.1525
Å
α angle
82.06
°
β angle
97.94
°
γ angle
59.90
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr(Ga11O17)3
Pr
1.00 · 1.2%
Ga
33.00 · 38.8%
O
51.00 · 60.0%
Energy & Stability
Energy above hull
0.0389
eV/atom
Formation energy
-2.2795
eV/atom
Corrected total energy
-551.3790
eV
Raw total energy
-515.5622
eV
Electronic Structure
Indirect band gap
1.5702
eV
Direct band gap
1.5776
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.1182
μB
Additional Information
Prototype ID
AB33C51_0_spg12
Decomposition
Pr3Ga5O12 Ga2O3
Computed at
2025-03-04 06:59:52.675081
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: agm008107643).
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 agm008107643
data_agm008107643
_cell_length_a 10.27211
_cell_length_b 10.27211
_cell_length_c 12.15248
_cell_angle_alpha 82.06452
_cell_angle_beta 97.93548
_cell_angle_gamma 59.90431
_cell_volume 1066.16075
_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 0.00000 0.00000 0.50000 1.00000
Ga1 Ga 0.33425 0.33425 0.00000 1.00000
Ga2 Ga 0.43029 0.23727 0.78115 1.00000
Ga3 Ga 0.76177 0.07057 0.77906 1.00000
Ga4 Ga 0.57211 0.26233 0.21852 1.00000
Ga5 Ga 0.00000 0.00000 0.00000 1.00000
Ga6 Ga 0.88571 0.77862 0.64888 1.00000
Ga7 Ga 0.98294 0.68151 0.95134 1.00000
Ga8 Ga 0.68151 0.98294 0.04866 1.00000
Ga9 Ga 0.77862 0.88571 0.35112 1.00000
Ga10 Ga 0.92943 0.23823 0.77906 1.00000
Ga11 Ga 0.89775 0.10225 0.20636 1.00000
Ga12 Ga 0.10225 0.89775 0.79364 1.00000
Ga13 Ga 0.07057 0.76177 0.22094 1.00000
Ga14 Ga 0.01706 0.31849 0.04866 1.00000
Ga15 Ga 0.22138 0.11429 0.64888 1.00000
Ga16 Ga 0.11429 0.22138 0.35112 1.00000
Ga17 Ga 0.31849 0.01706 0.95134 1.00000
Ga18 Ga 0.26233 0.57211 0.78148 1.00000
Ga19 Ga 0.42789 0.73767 0.78148 1.00000
Ga20 Ga 0.23727 0.43029 0.21885 1.00000
Ga21 Ga 0.23823 0.92943 0.22094 1.00000
Ga22 Ga 0.40423 0.09505 0.21820 1.00000
Ga23 Ga 0.44868 0.55132 0.35198 1.00000
Ga24 Ga 0.34937 0.65063 0.05335 1.00000
Ga25 Ga 0.65063 0.34937 0.94665 1.00000
Ga26 Ga 0.66575 0.66575 0.00000 1.00000
Ga27 Ga 0.55132 0.44868 0.64802 1.00000
Ga28 Ga 0.59577 0.90495 0.78180 1.00000
Ga29 Ga 0.56971 0.76273 0.21885 1.00000
Ga30 Ga 0.76273 0.56971 0.78115 1.00000
Ga31 Ga 0.73767 0.42789 0.21852 1.00000
Ga32 Ga 0.09505 0.40423 0.78180 1.00000
Ga33 Ga 0.90495 0.59577 0.21820 1.00000
O1 O 0.42814 0.23870 0.28839 1.00000
O2 O 0.62984 0.03473 0.88586 1.00000
O3 O 0.57297 0.25852 0.70784 1.00000
O4 O 0.52787 0.14196 0.10433 1.00000
O5 O 0.73577 0.92995 0.70536 1.00000
O6 O 0.81337 0.18663 0.89551 1.00000
O7 O 0.86558 0.86558 0.50000 1.00000
O8 O 0.96735 0.87600 0.89710 1.00000
O9 O 0.91068 0.08932 0.70106 1.00000
O10 O 0.77179 0.07486 0.30404 1.00000
O11 O 0.70475 0.29525 0.11127 1.00000
O12 O 0.12400 0.03265 0.89710 1.00000
O13 O 0.07005 0.26423 0.70536 1.00000
O14 O 0.92514 0.22821 0.30404 1.00000
O15 O 0.92995 0.73577 0.29464 1.00000
O16 O 0.07486 0.77179 0.69596 1.00000
O17 O 0.14196 0.52787 0.89567 1.00000
O18 O 0.87600 0.96735 0.10290 1.00000
O19 O 0.13442 0.13442 0.50000 1.00000
O20 O 0.30205 0.20906 0.89892 1.00000
O21 O 0.03265 0.12400 0.10290 1.00000
O22 O 0.29525 0.70475 0.88873 1.00000
O23 O 0.22821 0.92514 0.69596 1.00000
O24 O 0.23870 0.42814 0.71161 1.00000
O25 O 0.03473 0.62984 0.11414 1.00000
O26 O 0.08932 0.91068 0.29894 1.00000
O27 O 0.45815 0.36553 0.89872 1.00000
O28 O 0.18663 0.81337 0.10449 1.00000
O29 O 0.40064 0.59936 0.70760 1.00000
O30 O 0.25852 0.57297 0.29216 1.00000
O31 O 0.26423 0.07005 0.29464 1.00000
O32 O 0.40673 0.09728 0.70121 1.00000
O33 O 0.47213 0.85804 0.89567 1.00000
O34 O 0.20906 0.30205 0.10108 1.00000
O35 O 0.50000 0.50000 0.50000 1.00000
O36 O 0.36553 0.45815 0.10128 1.00000
O37 O 0.63447 0.54185 0.89872 1.00000
O38 O 0.37016 0.96527 0.11414 1.00000
O39 O 0.42703 0.74148 0.29216 1.00000
O40 O 0.57186 0.76130 0.71161 1.00000
O41 O 0.79094 0.69795 0.89892 1.00000
O42 O 0.59327 0.90272 0.29879 1.00000
O43 O 0.59936 0.40064 0.29240 1.00000
O44 O 0.74148 0.42703 0.70784 1.00000
O45 O 0.54185 0.63447 0.10128 1.00000
O46 O 0.69795 0.79094 0.10108 1.00000
O47 O 0.96527 0.37016 0.88586 1.00000
O48 O 0.76130 0.57186 0.28839 1.00000
O49 O 0.90272 0.59327 0.70121 1.00000
O50 O 0.85804 0.47213 0.10433 1.00000
O51 O 0.09728 0.40673 0.29879 1.00000
