Pr13Fe2Si4B8O43
Alexandria ALEXAlex-ID: agm010638696 · Space group: P2_1/m (#11)
Basic Information
Formula
Pr13Fe2Si4B8O43
Alex-ID
agm010638696
Elements
5
Sites
140
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
1,751.52
ų
Cell a
16.1797
Å
Cell b
9.3653
Å
Cell c
12.0283
Å
α angle
73.94
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr13Fe2Si4B8O43
Pr
26.00 · 18.6%
Fe
4.00 · 2.9%
Si
8.00 · 5.7%
B
16.00 · 11.4%
O
86.00 · 61.4%
Energy & Stability
Energy above hull
0.0056
eV/atom
Formation energy
-3.3765
eV/atom
Corrected total energy
-1,207.5760
eV
Raw total energy
-1,136.2471
eV
Electronic Structure
Indirect band gap
0.0136
eV
Direct band gap
0.0136
eV
DOS at Fermi level
12.2714
Total magnetisation
18.0000
μB
Additional Information
Prototype ID
A2B4C8D13E43_0_spg11
Decomposition
Pr3Si2BO10 PrFeO3 Fe2O3 PrO9 PrBO3
Computed at
2024-08-27 05:29:14.531524
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: agm010638696).
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 agm010638696
data_agm010638696
_cell_length_a 16.17969
_cell_length_b 9.36534
_cell_length_c 12.02833
_cell_angle_alpha 73.94231
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1751.52045
_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 0.62740 0.32021 0.64203 1.00000
Pr2 Pr 0.12740 0.67979 0.35797 1.00000
Pr3 Pr 0.37260 0.67979 0.35797 1.00000
Pr4 Pr 0.87260 0.32021 0.64203 1.00000
Pr5 Pr 0.36922 0.82226 0.64537 1.00000
Pr6 Pr 0.86922 0.17774 0.35463 1.00000
Pr7 Pr 0.63078 0.17774 0.35463 1.00000
Pr8 Pr 0.13078 0.82226 0.64537 1.00000
Pr9 Pr 0.25000 0.05280 0.35867 1.00000
Pr10 Pr 0.75000 0.94720 0.64133 1.00000
Pr11 Pr 0.25000 0.45886 0.65101 1.00000
Pr12 Pr 0.75000 0.54114 0.34899 1.00000
Pr13 Pr 0.42168 0.14130 0.80266 1.00000
Pr14 Pr 0.92168 0.85870 0.19734 1.00000
Pr15 Pr 0.57832 0.85870 0.19734 1.00000
Pr16 Pr 0.07832 0.14130 0.80266 1.00000
Pr17 Pr 0.41356 0.35957 0.21407 1.00000
Pr18 Pr 0.91356 0.64043 0.78593 1.00000
Pr19 Pr 0.58644 0.64043 0.78593 1.00000
Pr20 Pr 0.08644 0.35957 0.21407 1.00000
Pr21 Pr 0.39261 0.73980 0.00258 1.00000
Pr22 Pr 0.89261 0.26020 0.99742 1.00000
Pr23 Pr 0.60739 0.26020 0.99742 1.00000
Pr24 Pr 0.10739 0.73980 0.00258 1.00000
Pr25 Pr 0.25000 0.27016 0.01260 1.00000
Pr26 Pr 0.75000 0.72984 0.98740 1.00000
Fe1 Fe 0.41695 0.24529 0.50902 1.00000
Fe2 Fe 0.91695 0.75471 0.49098 1.00000
Fe3 Fe 0.58305 0.75471 0.49098 1.00000
Fe4 Fe 0.08305 0.24529 0.50902 1.00000
Si1 Si 0.40555 0.04205 0.11442 1.00000
Si2 Si 0.90555 0.95795 0.88558 1.00000
Si3 Si 0.59445 0.95795 0.88558 1.00000
Si4 Si 0.09445 0.04205 0.11442 1.00000
Si5 Si 0.41061 0.46340 0.87877 1.00000
Si6 Si 0.91061 0.53660 0.12123 1.00000
Si7 Si 0.58939 0.53660 0.12123 1.00000
Si8 Si 0.08939 0.46340 0.87877 1.00000
B1 B 0.53439 0.99268 0.60826 1.00000
B2 B 0.03439 0.00732 0.39174 1.00000
B3 B 0.46561 0.00732 0.39174 1.00000
B4 B 0.96561 0.99268 0.60826 1.00000
B5 B 0.46628 0.49517 0.60776 1.00000
B6 B 0.96628 0.50482 0.39224 1.00000
B7 B 0.53372 0.50482 0.39224 1.00000
B8 B 0.03372 0.49517 0.60776 1.00000
B9 B 0.25000 0.13990 0.61805 1.00000
B10 B 0.75000 0.86010 0.38195 1.00000
B11 B 0.25000 0.87189 0.85911 1.00000
B12 B 0.75000 0.12811 0.14089 1.00000
B13 B 0.25000 0.52305 0.18316 1.00000
B14 B 0.75000 0.47695 0.81684 1.00000
B15 B 0.25000 0.35203 0.40547 1.00000
B16 B 0.75000 0.64797 0.59453 1.00000
O1 O 0.41850 0.86166 0.17282 1.00000
O2 O 0.91850 0.13834 0.82718 1.00000
O3 O 0.58150 0.13834 0.82718 1.00000
O4 O 0.08150 0.86166 0.17282 1.00000
O5 O 0.47122 0.15847 0.38199 1.00000
O6 O 0.97122 0.84153 0.61801 1.00000
O7 O 0.52878 0.84153 0.61801 1.00000
O8 O 0.02878 0.15847 0.38199 1.00000
O9 O 0.39528 0.92458 0.42625 1.00000
O10 O 0.89528 0.07542 0.57375 1.00000
O11 O 0.60472 0.07542 0.57375 1.00000
O12 O 0.10472 0.92458 0.42625 1.00000
O13 O 0.42717 0.64301 0.82020 1.00000
O14 O 0.92717 0.35699 0.17980 1.00000
O15 O 0.57283 0.35699 0.17980 1.00000
O16 O 0.07283 0.64301 0.82020 1.00000
O17 O 0.32687 0.92003 0.81121 1.00000
O18 O 0.82687 0.07997 0.18879 1.00000
O19 O 0.67313 0.07997 0.18879 1.00000
O20 O 0.17313 0.92003 0.81121 1.00000
O21 O 0.47031 0.34106 0.62830 1.00000
O22 O 0.97031 0.65894 0.37170 1.00000
O23 O 0.52969 0.65894 0.37170 1.00000
O24 O 0.02969 0.34106 0.62830 1.00000
O25 O 0.60475 0.42239 0.42272 1.00000
O26 O 0.10475 0.57761 0.57728 1.00000
O27 O 0.39525 0.57761 0.57728 1.00000
O28 O 0.89525 0.42239 0.42272 1.00000
O29 O 0.45656 0.44222 0.38440 1.00000
O30 O 0.95656 0.55778 0.61560 1.00000
O31 O 0.54344 0.55778 0.61560 1.00000
O32 O 0.04344 0.44222 0.38440 1.00000
O33 O 0.25000 0.01745 0.57460 1.00000
O34 O 0.75000 0.98255 0.42540 1.00000
O35 O 0.46010 0.05493 0.63114 1.00000
O36 O 0.96010 0.94507 0.36886 1.00000
O37 O 0.53990 0.94507 0.36886 1.00000
O38 O 0.03990 0.05493 0.63114 1.00000
O39 O 0.34821 0.13052 0.18848 1.00000
O40 O 0.84821 0.86948 0.81152 1.00000
O41 O 0.65179 0.86948 0.81152 1.00000
O42 O 0.15179 0.13052 0.18848 1.00000
O43 O 0.32191 0.21301 0.63611 1.00000
O44 O 0.82191 0.78699 0.36389 1.00000
O45 O 0.67809 0.78699 0.36389 1.00000
O46 O 0.17809 0.21301 0.63611 1.00000
O47 O 0.67379 0.41363 0.80507 1.00000
O48 O 0.17379 0.58637 0.19493 1.00000
O49 O 0.32621 0.58637 0.19493 1.00000
O50 O 0.82621 0.41363 0.80507 1.00000
O51 O 0.33990 0.37365 0.82423 1.00000
O52 O 0.83990 0.62635 0.17577 1.00000
O53 O 0.66010 0.62635 0.17577 1.00000
O54 O 0.16010 0.37365 0.82423 1.00000
O55 O 0.25000 0.48410 0.43400 1.00000
O56 O 0.75000 0.51590 0.56600 1.00000
O57 O 0.32206 0.27736 0.39085 1.00000
O58 O 0.82206 0.72264 0.60915 1.00000
O59 O 0.67794 0.72264 0.60915 1.00000
O60 O 0.17794 0.27736 0.39085 1.00000
O61 O 0.37815 0.45030 0.01074 1.00000
O62 O 0.87815 0.54970 0.98926 1.00000
O63 O 0.62185 0.54970 0.98926 1.00000
O64 O 0.12185 0.45030 0.01074 1.00000
O65 O 0.49946 0.38430 0.87035 1.00000
O66 O 0.99946 0.61570 0.12965 1.00000
O67 O 0.50054 0.61570 0.12965 1.00000
O68 O 0.00054 0.38430 0.87035 1.00000
O69 O 0.50110 0.10392 0.10138 1.00000
O70 O 0.00110 0.89608 0.89862 1.00000
O71 O 0.49890 0.89608 0.89862 1.00000
O72 O 0.99890 0.10392 0.10138 1.00000
O73 O 0.25000 0.82460 0.30565 1.00000
O74 O 0.75000 0.17540 0.69435 1.00000
O75 O 0.25000 0.68916 0.67882 1.00000
O76 O 0.75000 0.31084 0.32118 1.00000
O77 O 0.25000 0.38208 0.16811 1.00000
O78 O 0.75000 0.61792 0.83189 1.00000
O79 O 0.35642 0.07558 0.99009 1.00000
O80 O 0.85642 0.92442 0.00991 1.00000
O81 O 0.64358 0.92442 0.00991 1.00000
O82 O 0.14358 0.07558 0.99009 1.00000
O83 O 0.25000 0.76228 0.96477 1.00000
O84 O 0.75000 0.23772 0.03523 1.00000
O85 O 0.75000 0.22302 0.56254 1.00000
O86 O 0.25000 0.77698 0.43746 1.00000
