Pr3Si2BrO8
Alexandria ALEXAlex-ID: agm011665764 · Space group: Pnma (#62)
Basic Information
Formula
Pr3Si2BrO8
Alex-ID
agm011665764
Elements
4
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
868.11
ų
Cell a
6.4287
Å
Cell b
7.2425
Å
Cell c
18.6450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr3Si2BrO8
Pr
12.00 · 21.4%
Si
8.00 · 14.3%
Br
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0037
eV/atom
Formation energy
-3.4926
eV/atom
Corrected total energy
-461.7327
eV
Raw total energy
-439.2594
eV
Electronic Structure
Indirect band gap
4.0822
eV
Direct band gap
4.0907
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D8_52_spg62
Decomposition
Pr2Si2O7 PrBrO
Computed at
2025-01-06 20:57:18
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: agm011665764).
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 agm011665764
data_agm011665764
_cell_length_a 6.42873
_cell_length_b 7.24247
_cell_length_c 18.64502
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 868.11049
_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 0.87283 0.98136 0.91044 1.00000
Pr2 Pr 0.37283 0.51864 0.08956 1.00000
Pr3 Pr 0.62717 0.48136 0.58956 1.00000
Pr4 Pr 0.12717 0.01864 0.41044 1.00000
Pr5 Pr 0.12717 0.01864 0.08956 1.00000
Pr6 Pr 0.62717 0.48136 0.91044 1.00000
Pr7 Pr 0.37283 0.51864 0.41044 1.00000
Pr8 Pr 0.87283 0.98136 0.58956 1.00000
Pr9 Pr 0.86997 0.29994 0.25000 1.00000
Pr10 Pr 0.36997 0.20006 0.75000 1.00000
Pr11 Pr 0.63003 0.79994 0.25000 1.00000
Pr12 Pr 0.13003 0.70006 0.75000 1.00000
Si1 Si 0.37838 0.97262 0.59966 1.00000
Si2 Si 0.87838 0.52738 0.40034 1.00000
Si3 Si 0.12162 0.47262 0.90034 1.00000
Si4 Si 0.62162 0.02738 0.09966 1.00000
Si5 Si 0.37838 0.97262 0.90034 1.00000
Si6 Si 0.87838 0.52738 0.09966 1.00000
Si7 Si 0.12162 0.47262 0.59966 1.00000
Si8 Si 0.62162 0.02738 0.40034 1.00000
Br1 Br 0.73640 0.91924 0.75000 1.00000
Br2 Br 0.23640 0.58076 0.25000 1.00000
Br3 Br 0.76360 0.41924 0.75000 1.00000
Br4 Br 0.26360 0.08076 0.25000 1.00000
O1 O 0.21632 0.98623 0.96775 1.00000
O2 O 0.71632 0.51377 0.03225 1.00000
O3 O 0.28368 0.48623 0.53225 1.00000
O4 O 0.78368 0.01377 0.46775 1.00000
O5 O 0.78368 0.01377 0.03225 1.00000
O6 O 0.28368 0.48623 0.96775 1.00000
O7 O 0.71632 0.51377 0.46775 1.00000
O8 O 0.21632 0.98623 0.53225 1.00000
O9 O 0.22504 0.96018 0.82703 1.00000
O10 O 0.72504 0.53982 0.17297 1.00000
O11 O 0.27496 0.46018 0.67297 1.00000
O12 O 0.77496 0.03982 0.32703 1.00000
O13 O 0.77496 0.03982 0.17297 1.00000
O14 O 0.27496 0.46018 0.82703 1.00000
O15 O 0.72504 0.53982 0.32703 1.00000
O16 O 0.22504 0.96018 0.67297 1.00000
O17 O 0.54490 0.80274 0.90598 1.00000
O18 O 0.04490 0.69726 0.09402 1.00000
O19 O 0.95510 0.30274 0.59402 1.00000
O20 O 0.45510 0.19726 0.40598 1.00000
O21 O 0.45510 0.19726 0.09402 1.00000
O22 O 0.95510 0.30274 0.90598 1.00000
O23 O 0.04490 0.69726 0.40598 1.00000
O24 O 0.54490 0.80274 0.59402 1.00000
O25 O 0.97357 0.65605 0.61703 1.00000
O26 O 0.47357 0.84395 0.38297 1.00000
O27 O 0.52643 0.15605 0.88297 1.00000
O28 O 0.02643 0.34395 0.11703 1.00000
O29 O 0.02643 0.34395 0.38297 1.00000
O30 O 0.52643 0.15605 0.61703 1.00000
O31 O 0.47357 0.84395 0.11703 1.00000
O32 O 0.97357 0.65605 0.88297 1.00000
