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PrB5H5NO14

Alexandria ALEX

Alex-ID: agm006327062 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
PrB5H5NO14
Alex-ID
agm006327062
Elements
5
Sites
104
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,092.53
ų
Cell a
6.5608
Å
Cell b
15.6717
Å
Cell c
12.3986
Å
α angle
90.00
°
β angle
121.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrB5H5NO14
Pr
4.00 · 3.8%
B
20.00 · 19.2%
H
20.00 · 19.2%
N
4.00 · 3.8%
O
56.00 · 53.8%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-2.2992
eV/atom
Corrected total energy
-766.0684
eV
Raw total energy
-726.7402
eV

Electronic Structure

Indirect band gap
3.5026
eV
Direct band gap
3.5026
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2147
μB

Additional Information

Prototype ID

ABC5D5E14_1_spg14

Decomposition

PrB6(HO4)3 Pr(NO3)3 B(HO)3

Computed at

2025-01-31 19:43:15

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: agm006327062).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006327062
data_agm006327062
_cell_length_a     6.56075
_cell_length_b     15.67170
_cell_length_c     12.39864
_cell_angle_alpha  90.00000
_cell_angle_beta   121.01654
_cell_angle_gamma  90.00000
_cell_volume       1092.53226
_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 0.82114 0.30515 0.67082 1.00000
  Pr2 Pr 0.82114 0.19485 0.17082 1.00000
  Pr3 Pr 0.17886 0.69485 0.32918 1.00000
  Pr4 Pr 0.17886 0.80515 0.82918 1.00000
  B1 B 0.17155 0.03553 0.91069 1.00000
  B2 B 0.17155 0.46447 0.41069 1.00000
  B3 B 0.82845 0.96447 0.08931 1.00000
  B4 B 0.82845 0.53553 0.58931 1.00000
  B5 B 0.37412 0.15965 0.88533 1.00000
  B6 B 0.37412 0.34035 0.38533 1.00000
  B7 B 0.62588 0.84035 0.11467 1.00000
  B8 B 0.62588 0.65965 0.61467 1.00000
  B9 B 0.13971 0.17596 0.98733 1.00000
  B10 B 0.13971 0.32404 0.48733 1.00000
  B11 B 0.86029 0.82404 0.01267 1.00000
  B12 B 0.86029 0.67596 0.51267 1.00000
  B13 B 0.70096 0.20498 0.84823 1.00000
  B14 B 0.70096 0.29502 0.34823 1.00000
  B15 B 0.29904 0.79502 0.15177 1.00000
  B16 B 0.29904 0.70498 0.65177 1.00000
  B17 B 0.29741 0.24591 0.69708 1.00000
  B18 B 0.29741 0.25409 0.19708 1.00000
  B19 B 0.70259 0.75409 0.30292 1.00000
  B20 B 0.70259 0.74591 0.80292 1.00000
  H1 H 0.02232 0.93852 0.93942 1.00000
  H2 H 0.02232 0.56148 0.43942 1.00000
  H3 H 0.97768 0.06148 0.06058 1.00000
  H4 H 0.97768 0.43852 0.56058 1.00000
  H5 H 0.28941 0.32941 0.92648 1.00000
  H6 H 0.28941 0.17059 0.42648 1.00000
  H7 H 0.71059 0.67059 0.07352 1.00000
  H8 H 0.71059 0.82941 0.57352 1.00000
  H9 H 0.19796 0.42607 0.89810 1.00000
  H10 H 0.19796 0.07393 0.39810 1.00000
  H11 H 0.80204 0.57393 0.10190 1.00000
  H12 H 0.80204 0.92607 0.60190 1.00000
  H13 H 0.66580 0.47990 0.72310 1.00000
  H14 H 0.66580 0.02010 0.22310 1.00000
  H15 H 0.33420 0.52010 0.27690 1.00000
  H16 H 0.33420 0.97990 0.77690 1.00000
  H17 H 0.70235 0.42950 0.84267 1.00000
  H18 H 0.70235 0.07050 0.34267 1.00000
  H19 H 0.29765 0.57050 0.15733 1.00000
  H20 H 0.29765 0.92950 0.65733 1.00000
  N1 N 0.74665 0.08933 0.57974 1.00000
  N2 N 0.74665 0.41067 0.07974 1.00000
  N3 N 0.25335 0.91067 0.42026 1.00000
  N4 N 0.25335 0.58933 0.92026 1.00000
  O1 O 0.10896 0.95003 0.89307 1.00000
  O2 O 0.10896 0.54997 0.39307 1.00000
  O3 O 0.89104 0.04997 0.10693 1.00000
  O4 O 0.89104 0.45003 0.60693 1.00000
  O5 O 0.30678 0.06847 0.86549 1.00000
  O6 O 0.30678 0.43153 0.36549 1.00000
  O7 O 0.69322 0.93153 0.13451 1.00000
  O8 O 0.69322 0.56847 0.63451 1.00000
  O9 O 0.09992 0.08346 0.97823 1.00000
  O10 O 0.09992 0.41654 0.47823 1.00000
  O11 O 0.90008 0.91654 0.02177 1.00000
  O12 O 0.90008 0.58346 0.52177 1.00000
  O13 O 0.35751 0.19670 0.98916 1.00000
  O14 O 0.35751 0.30330 0.48916 1.00000
  O15 O 0.64249 0.80330 0.01084 1.00000
  O16 O 0.64249 0.69670 0.51084 1.00000
  O17 O 0.21698 0.20744 0.76654 1.00000
  O18 O 0.21698 0.29256 0.26654 1.00000
  O19 O 0.78302 0.79256 0.23346 1.00000
  O20 O 0.78302 0.70744 0.73346 1.00000
  O21 O 0.92779 0.21715 0.87525 1.00000
  O22 O 0.92779 0.28285 0.37525 1.00000
  O23 O 0.07221 0.78285 0.12475 1.00000
  O24 O 0.07221 0.71715 0.62475 1.00000
  O25 O 0.62884 0.16960 0.92312 1.00000
  O26 O 0.62884 0.33040 0.42312 1.00000
  O27 O 0.37116 0.83040 0.07688 1.00000
  O28 O 0.37116 0.66960 0.57688 1.00000
  O29 O 0.53347 0.23858 0.72948 1.00000
  O30 O 0.53347 0.26142 0.22948 1.00000
  O31 O 0.46653 0.76142 0.27052 1.00000
  O32 O 0.46653 0.73858 0.77052 1.00000
  O33 O 0.13617 0.29397 0.59902 1.00000
  O34 O 0.13617 0.20603 0.09902 1.00000
  O35 O 0.86383 0.70603 0.40098 1.00000
  O36 O 0.86383 0.79397 0.90098 1.00000
  O37 O 0.72785 0.16764 0.54253 1.00000
  O38 O 0.72785 0.33236 0.04253 1.00000
  O39 O 0.27215 0.83236 0.45747 1.00000
  O40 O 0.27215 0.66764 0.95747 1.00000
  O41 O 0.74337 0.07181 0.67676 1.00000
  O42 O 0.74337 0.42819 0.17676 1.00000
  O43 O 0.25663 0.92819 0.32324 1.00000
  O44 O 0.25663 0.57181 0.82324 1.00000
  O45 O 0.76537 0.03165 0.51331 1.00000
  O46 O 0.76537 0.46835 0.01331 1.00000
  O47 O 0.23463 0.96835 0.48669 1.00000
  O48 O 0.23463 0.53165 0.98669 1.00000
  O49 O 0.67208 0.42188 0.75660 1.00000
  O50 O 0.67208 0.07812 0.25660 1.00000
  O51 O 0.32792 0.57812 0.24340 1.00000
  O52 O 0.32792 0.92188 0.74340 1.00000
  O53 O 0.17948 0.36872 0.86062 1.00000
  O54 O 0.17948 0.13128 0.36062 1.00000
  O55 O 0.82052 0.63128 0.13938 1.00000
  O56 O 0.82052 0.86872 0.63938 1.00000
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