B3H20(CN)3

Alexandria ALEX

Alex-ID: agm005241586 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

B3H20(CN)3

Alex-ID

agm005241586

Elements

Sites

116

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,030.16

Å³

Cell a

5.8873

Cell b

16.9226

Cell c

10.5815

α angle

90.00

β angle

102.26

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

B3H20(CN)3

12.00 · 10.3%

80.00 · 69.0%

12.00 · 10.3%

Energy & Stability

Energy above hull

0.1382

eV/atom

Formation energy

-0.3901

eV/atom

Corrected total energy

-590.6757

Raw total energy

-590.6757

Electronic Structure

Indirect band gap

5.7928

Direct band gap

5.7992

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B3C3D20_0_spg14

Decomposition

BH6N H4C BN

Computed at

2024-10-04 23:38:09

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: agm005241586).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005241586
data_agm005241586
_cell_length_a     5.88728
_cell_length_b     16.92256
_cell_length_c     10.58153
_cell_angle_alpha  90.00000
_cell_angle_beta   102.26403
_cell_angle_gamma  90.00000
_cell_volume       1030.15714
_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 0.67324 0.95486 0.69572 1.00000
  B2 B 0.32676 0.45486 0.80428 1.00000
  B3 B 0.32676 0.04514 0.30428 1.00000
  B4 B 0.67324 0.54514 0.19572 1.00000
  B5 B 0.81077 0.85083 0.53571 1.00000
  B6 B 0.18923 0.35083 0.96429 1.00000
  B7 B 0.18923 0.14917 0.46429 1.00000
  B8 B 0.81077 0.64917 0.03571 1.00000
  B9 B 0.58974 0.84447 0.29253 1.00000
  B10 B 0.41026 0.34447 0.20747 1.00000
  B11 B 0.41026 0.15553 0.70747 1.00000
  B12 B 0.58974 0.65553 0.79253 1.00000
  H1 H 0.47817 0.95685 0.62540 1.00000
  H2 H 0.52183 0.45685 0.87460 1.00000
  H3 H 0.52183 0.04315 0.37460 1.00000
  H4 H 0.47817 0.54315 0.12540 1.00000
  H5 H 0.79596 0.00714 0.66530 1.00000
  H6 H 0.20404 0.50714 0.83470 1.00000
  H7 H 0.20404 0.99286 0.33470 1.00000
  H8 H 0.79596 0.49286 0.16530 1.00000
  H9 H 0.65915 0.96332 0.80964 1.00000
  H10 H 0.34085 0.46332 0.69036 1.00000
  H11 H 0.34085 0.03668 0.19036 1.00000
  H12 H 0.65915 0.53668 0.30964 1.00000
  H13 H 0.68840 0.82832 0.70867 1.00000
  H14 H 0.31160 0.32832 0.79133 1.00000
  H15 H 0.31160 0.17168 0.29133 1.00000
  H16 H 0.68840 0.67168 0.20867 1.00000
  H17 H 0.88344 0.78334 0.53388 1.00000
  H18 H 0.11656 0.28334 0.96612 1.00000
  H19 H 0.11656 0.21666 0.46612 1.00000
  H20 H 0.88344 0.71666 0.03388 1.00000
  H21 H 0.94278 0.89933 0.50506 1.00000
  H22 H 0.05722 0.39933 0.99494 1.00000
  H23 H 0.05722 0.10067 0.49494 1.00000
  H24 H 0.94278 0.60067 0.00506 1.00000
  H25 H 0.49405 0.90969 0.44688 1.00000
  H26 H 0.50595 0.40969 0.05312 1.00000
  H27 H 0.50595 0.09031 0.55312 1.00000
  H28 H 0.49405 0.59031 0.94688 1.00000
  H29 H 0.70488 0.78571 0.28354 1.00000
  H30 H 0.29512 0.28571 0.21646 1.00000
  H31 H 0.29512 0.21429 0.71646 1.00000
  H32 H 0.70488 0.71429 0.78354 1.00000
  H33 H 0.39849 0.84296 0.22085 1.00000
  H34 H 0.60151 0.34296 0.27915 1.00000
  H35 H 0.60151 0.15704 0.77915 1.00000
  H36 H 0.39849 0.65704 0.72085 1.00000
  H37 H 0.87948 0.92723 0.31901 1.00000
  H38 H 0.12052 0.42723 0.18099 1.00000
  H39 H 0.12052 0.07277 0.68099 1.00000
  H40 H 0.87948 0.57277 0.81901 1.00000
  H41 H 0.62732 0.96956 0.25999 1.00000
  H42 H 0.37268 0.46956 0.24001 1.00000
  H43 H 0.37268 0.03044 0.74001 1.00000
  H44 H 0.62732 0.53044 0.75999 1.00000
  H45 H 0.13903 0.90640 0.73562 1.00000
  H46 H 0.86097 0.40640 0.76438 1.00000
  H47 H 0.86097 0.09360 0.26438 1.00000
  H48 H 0.13903 0.59360 0.23562 1.00000
  H49 H 0.00991 0.87557 0.86652 1.00000
  H50 H 0.99009 0.37557 0.63348 1.00000
  H51 H 0.99009 0.12443 0.13348 1.00000
  H52 H 0.00991 0.62443 0.36652 1.00000
  H53 H 0.08962 0.80409 0.75847 1.00000
  H54 H 0.91038 0.30409 0.74153 1.00000
  H55 H 0.91038 0.19591 0.24153 1.00000
  H56 H 0.08962 0.69591 0.25847 1.00000
  H57 H 0.36968 0.80385 0.56559 1.00000
  H58 H 0.63032 0.30385 0.93441 1.00000
  H59 H 0.63032 0.19615 0.43441 1.00000
  H60 H 0.36968 0.69615 0.06559 1.00000
  H61 H 0.47085 0.73657 0.45970 1.00000
  H62 H 0.52915 0.23657 0.04030 1.00000
  H63 H 0.52915 0.26343 0.54030 1.00000
  H64 H 0.47085 0.76343 0.95970 1.00000
  H65 H 0.23169 0.80139 0.39940 1.00000
  H66 H 0.76831 0.30139 0.10060 1.00000
  H67 H 0.76831 0.19861 0.60060 1.00000
  H68 H 0.23169 0.69861 0.89940 1.00000
  H69 H 0.87434 0.96486 0.10205 1.00000
  H70 H 0.12566 0.46486 0.39795 1.00000
  H71 H 0.12566 0.03514 0.89795 1.00000
  H72 H 0.87434 0.53514 0.60205 1.00000
  H73 H 0.60394 0.91345 0.05089 1.00000
  H74 H 0.39606 0.41345 0.44911 1.00000
  H75 H 0.39606 0.08655 0.94911 1.00000
  H76 H 0.60394 0.58655 0.55089 1.00000
  H77 H 0.86416 0.85923 0.11192 1.00000
  H78 H 0.13584 0.35923 0.38808 1.00000
  H79 H 0.13584 0.14077 0.88808 1.00000
  H80 H 0.86416 0.64077 0.61192 1.00000
  C1 C 0.02077 0.86379 0.76591 1.00000
  C2 C 0.97923 0.36379 0.73409 1.00000
  C3 C 0.97923 0.13621 0.23409 1.00000
  C4 C 0.02077 0.63621 0.26591 1.00000
  C5 C 0.39932 0.79575 0.46759 1.00000
  C6 C 0.60068 0.29575 0.03241 1.00000
  C7 C 0.60068 0.20425 0.53241 1.00000
  C8 C 0.39932 0.70425 0.96759 1.00000
  C9 C 0.77036 0.91420 0.12083 1.00000
  C10 C 0.22964 0.41420 0.37917 1.00000
  C11 C 0.22964 0.08580 0.87917 1.00000
  C12 C 0.77036 0.58580 0.62083 1.00000
  N1 N 0.78813 0.87162 0.67929 1.00000
  N2 N 0.21187 0.37162 0.82071 1.00000
  N3 N 0.21187 0.12838 0.32071 1.00000
  N4 N 0.78813 0.62838 0.17929 1.00000
  N5 N 0.56662 0.85503 0.43795 1.00000
  N6 N 0.43338 0.35503 0.06205 1.00000
  N7 N 0.43338 0.14497 0.56205 1.00000
  N8 N 0.56662 0.64497 0.93795 1.00000
  N9 N 0.72461 0.91929 0.25331 1.00000
  N10 N 0.27539 0.41929 0.24669 1.00000
  N11 N 0.27539 0.08071 0.74669 1.00000
  N12 N 0.72461 0.58071 0.75331 1.00000

Get direct link