NiB12H28(NO15)2

Alexandria ALEX

Alex-ID: agm006285348 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

NiB12H28(NO15)2

Alex-ID

agm006285348

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

631.53

Å³

Cell a

7.5636

Cell b

7.9092

Cell c

11.1768

α angle

108.69

β angle

93.57

γ angle

91.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiB12H28(NO15)2

1.00 · 1.4%

12.00 · 16.4%

28.00 · 38.4%

2.00 · 2.7%

30.00 · 41.1%

Energy & Stability

Energy above hull

0.0128

eV/atom

Formation energy

-1.9025

eV/atom

Corrected total energy

-480.1603

Raw total energy

-456.9275

Electronic Structure

Indirect band gap

4.8271

Direct band gap

4.8371

DOS at Fermi level

0.0000

Total magnetisation

1.8620

μB

Additional Information

Prototype ID

AB2C12D28E30_0_spg2

Decomposition

B5H12NO12 B(HO)3 B5H4NO8 Ni3N NiN2

Computed at

2024-11-07 15:29:01.353429

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: agm006285348).

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 agm006285348
data_agm006285348
_cell_length_a     7.56360
_cell_length_b     7.90916
_cell_length_c     11.17677
_cell_angle_alpha  108.68699
_cell_angle_beta   93.56558
_cell_angle_gamma  91.24858
_cell_volume       631.52529
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  B1 B 0.16379 0.70179 0.11147 1.00000
  B2 B 0.83621 0.29821 0.88853 1.00000
  B3 B 0.32586 0.01490 0.20078 1.00000
  B4 B 0.67414 0.98510 0.79922 1.00000
  B5 B 0.12401 0.89186 0.34660 1.00000
  B6 B 0.87599 0.10814 0.65340 1.00000
  B7 B 0.10375 0.56363 0.27992 1.00000
  B8 B 0.89625 0.43637 0.72008 1.00000
  B9 B 0.46122 0.75912 0.04520 1.00000
  B10 B 0.53878 0.24088 0.95480 1.00000
  B11 B 0.34138 0.15253 0.43595 1.00000
  B12 B 0.65862 0.84747 0.56405 1.00000
  H1 H 0.97992 0.64571 0.96114 1.00000
  H2 H 0.02008 0.35429 0.03886 1.00000
  H3 H 0.28104 0.18549 0.09828 1.00000
  H4 H 0.71896 0.81451 0.90172 1.00000
  H5 H 0.87677 0.95500 0.40303 1.00000
  H6 H 0.12323 0.04500 0.59697 1.00000
  H7 H 0.10864 0.29948 0.24675 1.00000
  H8 H 0.89136 0.70052 0.75325 1.00000
  H9 H 0.61948 0.57101 0.94792 1.00000
  H10 H 0.38052 0.42899 0.05208 1.00000
  H11 H 0.37376 0.30537 0.62247 1.00000
  H12 H 0.62624 0.69463 0.37753 1.00000
  H13 H 0.31649 0.51970 0.55527 1.00000
  H14 H 0.68351 0.48030 0.44473 1.00000
  H15 H 0.22124 0.68557 0.51173 1.00000
  H16 H 0.77876 0.31443 0.48827 1.00000
  H17 H 0.15920 0.64101 0.64195 1.00000
  H18 H 0.84080 0.35899 0.35805 1.00000
  H19 H 0.36719 0.73360 0.64171 1.00000
  H20 H 0.63281 0.26640 0.35829 1.00000
  H21 H 0.30184 0.97455 0.87549 1.00000
  H22 H 0.69816 0.02545 0.12451 1.00000
  H23 H 0.13279 0.97798 0.78658 1.00000
  H24 H 0.86721 0.02202 0.21342 1.00000
  H25 H 0.28790 0.45028 0.84322 1.00000
  H26 H 0.71210 0.54972 0.15678 1.00000
  H27 H 0.20653 0.25921 0.75966 1.00000
  H28 H 0.79347 0.74079 0.24034 1.00000
  N1 N 0.26571 0.64602 0.58908 1.00000
  N2 N 0.73429 0.35398 0.41092 1.00000
  O1 O 0.02826 0.75165 0.03158 1.00000
  O2 O 0.97174 0.24835 0.96842 1.00000
  O3 O 0.20501 0.11542 0.13834 1.00000
  O4 O 0.79499 0.88458 0.86166 1.00000
  O5 O 0.93881 0.93501 0.32426 1.00000
  O6 O 0.06119 0.06499 0.67574 1.00000
  O7 O 0.07931 0.41137 0.31319 1.00000
  O8 O 0.92069 0.58863 0.68681 1.00000
  O9 O 0.59860 0.70047 0.96777 1.00000
  O10 O 0.40140 0.29953 0.03223 1.00000
  O11 O 0.40964 0.29662 0.53629 1.00000
  O12 O 0.59036 0.70338 0.46371 1.00000
  O13 O 0.10039 0.55558 0.15466 1.00000
  O14 O 0.89961 0.44442 0.84534 1.00000
  O15 O 0.32489 0.63985 0.04377 1.00000
  O16 O 0.67511 0.36015 0.95623 1.00000
  O17 O 0.46413 0.93555 0.11673 1.00000
  O18 O 0.53587 0.06445 0.88327 1.00000
  O19 O 0.40547 0.13495 0.32013 1.00000
  O20 O 0.59453 0.86505 0.67987 1.00000
  O21 O 0.13031 0.72338 0.37562 1.00000
  O22 O 0.86969 0.27662 0.62438 1.00000
  O23 O 0.21772 0.03248 0.45118 1.00000
  O24 O 0.78228 0.96752 0.54882 1.00000
  O25 O 0.21396 0.86778 0.22387 1.00000
  O26 O 0.78604 0.13222 0.77613 1.00000
  O27 O 0.17716 0.92862 0.85473 1.00000
  O28 O 0.82284 0.07138 0.14527 1.00000
  O29 O 0.30635 0.34713 0.76939 1.00000
  O30 O 0.69365 0.65287 0.23061 1.00000

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