Pr2Si2O7
Alexandria ALEXAlex-ID: agm011860366 · Space group: P-1 (#2)
Basic Information
Formula
Pr2Si2O7
Alex-ID
agm011860366
Elements
3
Sites
44
Space group
P-1 (#2)
Crystal system
triclinic
Volume
582.71
ų
Cell a
6.8120
Å
Cell b
6.8896
Å
Cell c
12.5002
Å
α angle
83.68
°
β angle
88.16
°
γ angle
88.82
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr2Si2O7
Pr
8.00 · 18.2%
Si
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0100
eV/atom
Formation energy
-3.6003
eV/atom
Corrected total energy
-378.8966
eV
Raw total energy
-359.2325
eV
Electronic Structure
Indirect band gap
4.8523
eV
Direct band gap
4.8523
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
A2B2C7_162_spg2
Decomposition
Pr2Si2O7
Computed at
2024-12-01 19:10:47.501968
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: agm011860366).
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 agm011860366
data_agm011860366
_cell_length_a 6.81199
_cell_length_b 6.88955
_cell_length_c 12.50020
_cell_angle_alpha 83.68415
_cell_angle_beta 88.16046
_cell_angle_gamma 88.82335
_cell_volume 582.70740
_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 0.92664 0.16257 0.84505 1.00000
Pr2 Pr 0.07336 0.83743 0.15495 1.00000
Pr3 Pr 0.31989 0.75640 0.86306 1.00000
Pr4 Pr 0.68011 0.24360 0.13694 1.00000
Pr5 Pr 0.62595 0.63209 0.36175 1.00000
Pr6 Pr 0.37405 0.36791 0.63825 1.00000
Pr7 Pr 0.75668 0.79655 0.64406 1.00000
Pr8 Pr 0.24332 0.20345 0.35594 1.00000
Si1 Si 0.22389 0.89294 0.60956 1.00000
Si2 Si 0.77611 0.10706 0.39044 1.00000
Si3 Si 0.84108 0.30883 0.58881 1.00000
Si4 Si 0.15892 0.69117 0.41119 1.00000
Si5 Si 0.83707 0.68335 0.90958 1.00000
Si6 Si 0.16293 0.31665 0.09042 1.00000
Si7 Si 0.56860 0.72018 0.10423 1.00000
Si8 Si 0.43140 0.27982 0.89577 1.00000
O1 O 0.06978 0.91150 0.71182 1.00000
O2 O 0.93022 0.08850 0.28818 1.00000
O3 O 0.40113 0.74620 0.65445 1.00000
O4 O 0.59887 0.25380 0.34555 1.00000
O5 O 0.69491 0.90682 0.45480 1.00000
O6 O 0.30509 0.09318 0.54520 1.00000
O7 O 0.08619 0.78108 0.52569 1.00000
O8 O 0.91381 0.21892 0.47431 1.00000
O9 O 0.69610 0.49936 0.55365 1.00000
O10 O 0.30390 0.50064 0.44635 1.00000
O11 O 0.70094 0.15121 0.66224 1.00000
O12 O 0.29906 0.84879 0.33776 1.00000
O13 O 0.97443 0.63837 0.34280 1.00000
O14 O 0.02557 0.36163 0.65720 1.00000
O15 O 0.00215 0.82894 0.95068 1.00000
O16 O 0.99785 0.17106 0.04932 1.00000
O17 O 0.37427 0.81440 0.04632 1.00000
O18 O 0.62573 0.18560 0.95368 1.00000
O19 O 0.48122 0.45919 0.80274 1.00000
O20 O 0.51878 0.54081 0.19726 1.00000
O21 O 0.29507 0.12832 0.83892 1.00000
O22 O 0.70493 0.87168 0.16108 1.00000
O23 O 0.30136 0.40325 0.98352 1.00000
O24 O 0.69864 0.59675 0.01648 1.00000
O25 O 0.05436 0.48917 0.14802 1.00000
O26 O 0.94564 0.51083 0.85198 1.00000
O27 O 0.31232 0.17626 0.16845 1.00000
O28 O 0.68768 0.82374 0.83155 1.00000
