B24N4O

Alexandria ALEX

Alex-ID: agm005247736 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula

B24N4O

Alex-ID

agm005247736

Elements

Sites

116

Space group

Pna2_1 (#33)

Crystal system

orthorhombic

Volume

869.44

Å³

Cell a

7.3149

Cell b

8.0900

Cell c

14.6922

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

B24N4O

96.00 · 82.8%

16.00 · 13.8%

4.00 · 3.4%

Energy & Stability

Energy above hull

0.4743

eV/atom

Formation energy

-0.1266

eV/atom

Corrected total energy

-802.7958

Raw total energy

-799.9866

Electronic Structure

Indirect band gap

0.5402

Direct band gap

0.5402

DOS at Fermi level

-0.6936

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C24_2_spg33

Decomposition

B6O BN B

Computed at

2024-10-03 22:42:54

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: agm005247736).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005247736
data_agm005247736
_cell_length_a     7.31485
_cell_length_b     8.08998
_cell_length_c     14.69222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       869.44138
_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
  B1 B 0.85572 0.42982 0.17085 1.00000
  B2 B 0.35572 0.57018 0.82915 1.00000
  B3 B 0.35572 0.92982 0.32915 1.00000
  B4 B 0.85572 0.07018 0.67085 1.00000
  B5 B 0.03002 0.31230 0.13783 1.00000
  B6 B 0.53002 0.68770 0.86217 1.00000
  B7 B 0.53002 0.81230 0.36217 1.00000
  B8 B 0.03002 0.18770 0.63783 1.00000
  B9 B 0.03515 0.45645 0.24686 1.00000
  B10 B 0.53515 0.54355 0.75314 1.00000
  B11 B 0.53515 0.95645 0.25314 1.00000
  B12 B 0.03515 0.04355 0.74686 1.00000
  B13 B 0.83626 0.41709 0.30992 1.00000
  B14 B 0.33626 0.58291 0.69008 1.00000
  B15 B 0.33626 0.91709 0.19008 1.00000
  B16 B 0.83626 0.08291 0.80992 1.00000
  B17 B 0.68580 0.12767 0.22870 1.00000
  B18 B 0.18580 0.87233 0.77130 1.00000
  B19 B 0.18580 0.62767 0.27130 1.00000
  B20 B 0.68580 0.37233 0.72870 1.00000
  B21 B 0.85410 0.14643 0.14116 1.00000
  B22 B 0.35410 0.85357 0.85884 1.00000
  B23 B 0.35410 0.64643 0.35884 1.00000
  B24 B 0.85410 0.35357 0.64116 1.00000
  B25 B 0.16947 0.28116 0.25797 1.00000
  B26 B 0.66947 0.71884 0.74203 1.00000
  B27 B 0.66947 0.78116 0.24203 1.00000
  B28 B 0.16947 0.21884 0.75797 1.00000
  B29 B 0.02546 0.31639 0.34938 1.00000
  B30 B 0.52546 0.68361 0.65062 1.00000
  B31 B 0.52546 0.81639 0.15062 1.00000
  B32 B 0.02546 0.18361 0.84938 1.00000
  B33 B 0.83600 0.17882 0.35160 1.00000
  B34 B 0.33600 0.82118 0.64840 1.00000
  B35 B 0.33600 0.67882 0.14840 1.00000
  B36 B 0.83600 0.32118 0.85160 1.00000
  B37 B 0.89708 0.00738 0.23011 1.00000
  B38 B 0.39708 0.99262 0.76989 1.00000
  B39 B 0.39708 0.50738 0.26989 1.00000
  B40 B 0.89708 0.49262 0.73011 1.00000
  B41 B 0.08465 0.11979 0.18549 1.00000
  B42 B 0.58465 0.88021 0.81451 1.00000
  B43 B 0.58465 0.61979 0.31451 1.00000
  B44 B 0.08465 0.38021 0.68549 1.00000
  B45 B 0.05671 0.10690 0.30492 1.00000
  B46 B 0.55671 0.89310 0.69508 1.00000
  B47 B 0.55671 0.60690 0.19508 1.00000
  B48 B 0.05671 0.39310 0.80492 1.00000
  B49 B 0.78084 0.57763 0.46730 1.00000
  B50 B 0.28084 0.42237 0.53270 1.00000
  B51 B 0.28084 0.07763 0.03270 1.00000
  B52 B 0.78084 0.92237 0.96730 1.00000
  B53 B 0.66897 0.78800 0.46146 1.00000
  B54 B 0.16897 0.21200 0.53854 1.00000
  B55 B 0.16897 0.28800 0.03854 1.00000
  B56 B 0.66897 0.71200 0.96146 1.00000
  B57 B 0.87137 0.71938 0.39737 1.00000
  B58 B 0.37137 0.28062 0.60263 1.00000
  B59 B 0.37137 0.21938 0.10263 1.00000
  B60 B 0.87137 0.78062 0.89737 1.00000
  B61 B 0.12273 0.67263 0.37956 1.00000
  B62 B 0.62273 0.32737 0.62044 1.00000
  B63 B 0.62273 0.17263 0.12044 1.00000
  B64 B 0.12273 0.82737 0.87956 1.00000
  B65 B 0.73193 0.45381 0.55165 1.00000
  B66 B 0.23193 0.54619 0.44835 1.00000
  B67 B 0.23193 0.95381 0.94835 1.00000
  B68 B 0.73193 0.04619 0.05165 1.00000
  B69 B 0.67157 0.67635 0.56257 1.00000
  B70 B 0.17157 0.32365 0.43743 1.00000
  B71 B 0.17157 0.17635 0.93743 1.00000
  B72 B 0.67157 0.82365 0.06257 1.00000
  B73 B 0.83578 0.94074 0.45266 1.00000
  B74 B 0.33578 0.05926 0.54734 1.00000
  B75 B 0.33578 0.44074 0.04734 1.00000
  B76 B 0.83578 0.55926 0.95266 1.00000
  B77 B 0.04897 0.86840 0.42179 1.00000
  B78 B 0.54897 0.13160 0.57821 1.00000
  B79 B 0.54897 0.36840 0.07821 1.00000
  B80 B 0.04897 0.63160 0.92179 1.00000
  B81 B 0.03218 0.65272 0.48540 1.00000
  B82 B 0.53218 0.34728 0.51460 1.00000
  B83 B 0.53218 0.15272 0.01460 1.00000
  B84 B 0.03218 0.84728 0.98540 1.00000
  B85 B 0.89757 0.73149 0.61773 1.00000
  B86 B 0.39757 0.26851 0.38227 1.00000
  B87 B 0.39757 0.23149 0.88227 1.00000
  B88 B 0.89757 0.76851 0.11773 1.00000
  B89 B 0.76589 0.87363 0.56219 1.00000
  B90 B 0.26589 0.12637 0.43781 1.00000
  B91 B 0.26589 0.37363 0.93781 1.00000
  B92 B 0.76589 0.62637 0.06219 1.00000
  B93 B 0.06107 0.84039 0.54485 1.00000
  B94 B 0.56107 0.15961 0.45515 1.00000
  B95 B 0.56107 0.34039 0.95515 1.00000
  B96 B 0.06107 0.65961 0.04485 1.00000
  N1 N 0.68001 0.49680 0.12960 1.00000
  N2 N 0.18001 0.50320 0.87040 1.00000
  N3 N 0.18001 0.99680 0.37040 1.00000
  N4 N 0.68001 0.00320 0.62960 1.00000
  N5 N 0.36325 0.32507 0.28724 1.00000
  N6 N 0.86325 0.67493 0.71276 1.00000
  N7 N 0.86325 0.82507 0.21276 1.00000
  N8 N 0.36325 0.17493 0.78724 1.00000
  N9 N 0.75804 0.56025 0.36042 1.00000
  N10 N 0.25804 0.43975 0.63958 1.00000
  N11 N 0.25804 0.06025 0.13958 1.00000
  N12 N 0.75804 0.93975 0.86042 1.00000
  N13 N 0.74761 0.09635 0.42633 1.00000
  N14 N 0.24761 0.90365 0.57367 1.00000
  N15 N 0.24761 0.59635 0.07367 1.00000
  N16 N 0.74761 0.40365 0.92633 1.00000
  O1 O 0.20501 0.77252 0.20500 1.00000
  O2 O 0.70501 0.22748 0.79500 1.00000
  O3 O 0.70501 0.27252 0.29500 1.00000
  O4 O 0.20501 0.72748 0.70500 1.00000

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