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CrBP2H5NO9

Alexandria ALEX

Alex-ID: agm006339448 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CrBP2H5NO9
Alex-ID
agm006339448
Elements
6
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
765.49
ų
Cell a
8.4404
Å
Cell b
9.5392
Å
Cell c
9.8084
Å
α angle
75.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrBP2H5NO9
Cr
4.00 · 5.3%
B
4.00 · 5.3%
P
8.00 · 10.5%
H
20.00 · 26.3%
N
4.00 · 5.3%
O
36.00 · 47.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0814
eV/atom
Corrected total energy
-541.7663
eV
Raw total energy
-508.4319
eV

Electronic Structure

Indirect band gap
3.1149
eV
Direct band gap
3.1149
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9608
μB

Additional Information

Prototype ID

ABCD2E5F9_0_spg14

Decomposition

CrBP2H5NO9

Computed at

2024-10-08 23:38:11.679897

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: agm006339448).

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 agm006339448
data_agm006339448
_cell_length_a     8.44040
_cell_length_b     9.53917
_cell_length_c     9.80838
_cell_angle_alpha  75.77241
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       765.49319
_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
  Cr1 Cr 0.34529 0.70797 0.55974 1.00000
  Cr2 Cr 0.84529 0.29203 0.94026 1.00000
  Cr3 Cr 0.65471 0.29203 0.44026 1.00000
  Cr4 Cr 0.15471 0.70797 0.05974 1.00000
  B1 B 0.94126 0.83390 0.80464 1.00000
  B2 B 0.05874 0.16610 0.19536 1.00000
  B3 B 0.55874 0.83390 0.30464 1.00000
  B4 B 0.44126 0.16610 0.69536 1.00000
  P1 P 0.25854 0.91894 0.76952 1.00000
  P2 P 0.75854 0.08106 0.73048 1.00000
  P3 P 0.74146 0.08106 0.23048 1.00000
  P4 P 0.24146 0.91894 0.26952 1.00000
  P5 P 0.05918 0.57521 0.79260 1.00000
  P6 P 0.55918 0.42479 0.70740 1.00000
  P7 P 0.44082 0.57521 0.29260 1.00000
  P8 P 0.94082 0.42479 0.20740 1.00000
  H1 H 0.14631 0.22619 0.61028 1.00000
  H2 H 0.64631 0.77381 0.88972 1.00000
  H3 H 0.85369 0.77381 0.38972 1.00000
  H4 H 0.35369 0.22619 0.11028 1.00000
  H5 H 0.94988 0.63751 0.34601 1.00000
  H6 H 0.44988 0.36249 0.15399 1.00000
  H7 H 0.05012 0.36249 0.65399 1.00000
  H8 H 0.55012 0.63751 0.84601 1.00000
  H9 H 0.99162 0.67873 0.50176 1.00000
  H10 H 0.49162 0.32127 0.99824 1.00000
  H11 H 0.00838 0.32127 0.49824 1.00000
  H12 H 0.43141 0.10684 0.50415 1.00000
  H13 H 0.81497 0.60216 0.47787 1.00000
  H14 H 0.31497 0.39784 0.02213 1.00000
  H15 H 0.18503 0.39784 0.52213 1.00000
  H16 H 0.68503 0.60216 0.97787 1.00000
  H17 H 0.56859 0.89316 0.49585 1.00000
  H18 H 0.93141 0.89316 0.99585 1.00000
  H19 H 0.06859 0.10684 0.00415 1.00000
  H20 H 0.50838 0.67873 0.00176 1.00000
  N1 N 0.59737 0.67318 0.93045 1.00000
  N2 N 0.90263 0.67318 0.43045 1.00000
  N3 N 0.40263 0.32682 0.06955 1.00000
  N4 N 0.09737 0.32682 0.56955 1.00000
  O1 O 0.92111 0.69071 0.77752 1.00000
  O2 O 0.78824 0.14926 0.57494 1.00000
  O3 O 0.71176 0.14926 0.07494 1.00000
  O4 O 0.21176 0.85074 0.42506 1.00000
  O5 O 0.95720 0.80840 0.96127 1.00000
  O6 O 0.45720 0.19160 0.53873 1.00000
  O7 O 0.04280 0.19160 0.03873 1.00000
  O8 O 0.54280 0.80840 0.46127 1.00000
  O9 O 0.48273 0.57308 0.69959 1.00000
  O10 O 0.98273 0.42692 0.80041 1.00000
  O11 O 0.51727 0.42692 0.30041 1.00000
  O12 O 0.01727 0.57308 0.19959 1.00000
  O13 O 0.57889 0.69071 0.27752 1.00000
  O14 O 0.07889 0.30929 0.22248 1.00000
  O15 O 0.42111 0.30929 0.72248 1.00000
  O16 O 0.28824 0.85074 0.92506 1.00000
  O17 O 0.42113 0.91383 0.23027 1.00000
  O18 O 0.92113 0.08617 0.26973 1.00000
  O19 O 0.57887 0.08617 0.76973 1.00000
  O20 O 0.07887 0.91383 0.73027 1.00000
  O21 O 0.20709 0.08669 0.23871 1.00000
  O22 O 0.70709 0.91331 0.26129 1.00000
  O23 O 0.34844 0.61248 0.15265 1.00000
  O24 O 0.29291 0.08669 0.73871 1.00000
  O25 O 0.13566 0.85595 0.17272 1.00000
  O26 O 0.36434 0.85595 0.67272 1.00000
  O27 O 0.86434 0.14405 0.82728 1.00000
  O28 O 0.63566 0.14405 0.32728 1.00000
  O29 O 0.34030 0.57699 0.42372 1.00000
  O30 O 0.84030 0.42301 0.07628 1.00000
  O31 O 0.65970 0.42301 0.57628 1.00000
  O32 O 0.15970 0.57699 0.92372 1.00000
  O33 O 0.15156 0.61248 0.65265 1.00000
  O34 O 0.65156 0.38752 0.84735 1.00000
  O35 O 0.84844 0.38752 0.34735 1.00000
  O36 O 0.79291 0.91331 0.76129 1.00000
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