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B3H60C16(NO)12

Alexandria ALEX

Alex-ID: agm006236563 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula
B3H60C16(NO)12
Alex-ID
agm006236563
Elements
5
Sites
103
Space group
P-43m (#215)
Crystal system
cubic
Volume
1,201.84
ų
Cell a
10.6320
Å
Cell b
10.6320
Å
Cell c
10.6320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3H60C16(NO)12
B
3.00 · 2.9%
H
60.00 · 58.3%
C
16.00 · 15.5%
N
12.00 · 11.7%
O
12.00 · 11.7%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.6861
eV/atom
Corrected total energy
-587.5939
eV
Raw total energy
-579.1664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.2754
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

A3B12C12D16E60_0_spg215

Decomposition

H5NO B3H4NO5 H4C H3N C

Computed at

2023-11-03 22:00:57

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: agm006236563).

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 agm006236563
data_agm006236563
_cell_length_a     10.63201
_cell_length_b     10.63201
_cell_length_c     10.63201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1201.83752
_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 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  H1 H 0.21322 0.61000 0.21322 1.00000
  H2 H 0.21322 0.21322 0.61000 1.00000
  H3 H 0.21322 0.39000 0.78678 1.00000
  H4 H 0.23521 0.47518 0.11605 1.00000
  H5 H 0.23521 0.88395 0.52482 1.00000
  H6 H 0.23521 0.11605 0.47518 1.00000
  H7 H 0.23521 0.52482 0.88395 1.00000
  H8 H 0.47518 0.23521 0.11605 1.00000
  H9 H 0.47518 0.11605 0.23521 1.00000
  H10 H 0.47518 0.88395 0.76479 1.00000
  H11 H 0.47518 0.76479 0.88395 1.00000
  H12 H 0.61000 0.21322 0.21322 1.00000
  H13 H 0.61000 0.78678 0.78678 1.00000
  H14 H 0.72204 0.84053 0.00562 1.00000
  H15 H 0.72204 0.99438 0.15947 1.00000
  H16 H 0.72204 0.00562 0.84053 1.00000
  H17 H 0.72204 0.15947 0.99438 1.00000
  H18 H 0.78678 0.61000 0.78678 1.00000
  H19 H 0.78678 0.21322 0.39000 1.00000
  H20 H 0.78678 0.39000 0.21322 1.00000
  H21 H 0.84053 0.72204 0.00562 1.00000
  H22 H 0.84053 0.00562 0.72204 1.00000
  H23 H 0.84053 0.99438 0.27796 1.00000
  H24 H 0.84053 0.27796 0.99438 1.00000
  H25 H 0.88395 0.47518 0.76479 1.00000
  H26 H 0.88395 0.76479 0.47518 1.00000
  H27 H 0.88395 0.23521 0.52482 1.00000
  H28 H 0.88395 0.52482 0.23521 1.00000
  H29 H 0.99438 0.72204 0.15947 1.00000
  H30 H 0.99438 0.15947 0.72204 1.00000
  H31 H 0.99438 0.84053 0.27796 1.00000
  H32 H 0.99438 0.27796 0.84053 1.00000
  H33 H 0.00562 0.72204 0.84053 1.00000
  H34 H 0.00562 0.84053 0.72204 1.00000
  H35 H 0.00562 0.15947 0.27796 1.00000
  H36 H 0.00562 0.27796 0.15947 1.00000
  H37 H 0.11605 0.23521 0.47518 1.00000
  H38 H 0.11605 0.47518 0.23521 1.00000
  H39 H 0.11605 0.52482 0.76479 1.00000
  H40 H 0.11605 0.76479 0.52482 1.00000
  H41 H 0.15947 0.72204 0.99438 1.00000
  H42 H 0.15947 0.99438 0.72204 1.00000
  H43 H 0.15947 0.00562 0.27796 1.00000
  H44 H 0.15947 0.27796 0.00562 1.00000
  H45 H 0.21322 0.78678 0.39000 1.00000
  H46 H 0.27796 0.84053 0.99438 1.00000
  H47 H 0.27796 0.99438 0.84053 1.00000
  H48 H 0.27796 0.00562 0.15947 1.00000
  H49 H 0.27796 0.15947 0.00562 1.00000
  H50 H 0.39000 0.21322 0.78678 1.00000
  H51 H 0.39000 0.78678 0.21322 1.00000
  H52 H 0.52482 0.23521 0.88395 1.00000
  H53 H 0.52482 0.88395 0.23521 1.00000
  H54 H 0.52482 0.11605 0.76479 1.00000
  H55 H 0.52482 0.76479 0.11605 1.00000
  H56 H 0.76479 0.47518 0.88395 1.00000
  H57 H 0.76479 0.88395 0.47518 1.00000
  H58 H 0.76479 0.11605 0.52482 1.00000
  H59 H 0.76479 0.52482 0.11605 1.00000
  H60 H 0.78678 0.78678 0.61000 1.00000
  C1 C 0.16403 0.53340 0.16403 1.00000
  C2 C 0.16403 0.16403 0.53340 1.00000
  C3 C 0.16403 0.46660 0.83597 1.00000
  C4 C 0.53340 0.16403 0.16403 1.00000
  C5 C 0.53340 0.83597 0.83597 1.00000
  C6 C 0.83597 0.16403 0.46660 1.00000
  C7 C 0.83597 0.46660 0.16403 1.00000
  C8 C 0.83597 0.53340 0.83597 1.00000
  C9 C 0.85029 0.85029 0.14971 1.00000
  C10 C 0.85029 0.14971 0.85029 1.00000
  C11 C 0.14971 0.85029 0.85029 1.00000
  C12 C 0.14971 0.14971 0.14971 1.00000
  C13 C 0.16403 0.83597 0.46660 1.00000
  C14 C 0.46660 0.16403 0.83597 1.00000
  C15 C 0.46660 0.83597 0.16403 1.00000
  C16 C 0.83597 0.83597 0.53340 1.00000
  N1 N 0.79817 0.79817 0.04752 1.00000
  N2 N 0.79817 0.95248 0.20183 1.00000
  N3 N 0.79817 0.04752 0.79817 1.00000
  N4 N 0.79817 0.20183 0.95248 1.00000
  N5 N 0.95248 0.79817 0.20183 1.00000
  N6 N 0.95248 0.20183 0.79817 1.00000
  N7 N 0.04752 0.79817 0.79817 1.00000
  N8 N 0.04752 0.20183 0.20183 1.00000
  N9 N 0.20183 0.79817 0.95248 1.00000
  N10 N 0.20183 0.95248 0.79817 1.00000
  N11 N 0.20183 0.04752 0.20183 1.00000
  N12 N 0.20183 0.20183 0.04752 1.00000
  O1 O 0.07685 0.58784 0.07685 1.00000
  O2 O 0.07685 0.07685 0.58784 1.00000
  O3 O 0.07685 0.41216 0.92315 1.00000
  O4 O 0.58784 0.07685 0.07685 1.00000
  O5 O 0.58784 0.92315 0.92315 1.00000
  O6 O 0.92315 0.07685 0.41216 1.00000
  O7 O 0.92315 0.41216 0.07685 1.00000
  O8 O 0.92315 0.58784 0.92315 1.00000
  O9 O 0.07685 0.92315 0.41216 1.00000
  O10 O 0.41216 0.07685 0.92315 1.00000
  O11 O 0.41216 0.92315 0.07685 1.00000
  O12 O 0.92315 0.92315 0.58784 1.00000
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