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CaB5H5NO14

Alexandria ALEX

Alex-ID: agm006326985 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CaB5H5NO14
Alex-ID
agm006326985
Elements
5
Sites
104
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,130.47
ų
Cell a
15.6960
Å
Cell b
6.6730
Å
Cell c
12.4507
Å
α angle
60.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaB5H5NO14
Ca
4.00 · 3.8%
B
20.00 · 19.2%
H
20.00 · 19.2%
N
4.00 · 3.8%
O
56.00 · 53.8%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-2.1692
eV/atom
Corrected total energy
-741.4194
eV
Raw total energy
-702.0911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
32.7676
Total magnetisation
4.3543
μB

Additional Information

Prototype ID

ABC5D5E14_0_spg14

Decomposition

Ca(NO3)2 CaB8H4O15 Ca(NO4)2 B(HO)3

Computed at

2024-11-02 11:27:31.641585

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: agm006326985).

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 agm006326985
data_agm006326985
_cell_length_a     15.69600
_cell_length_b     6.67300
_cell_length_c     12.45074
_cell_angle_alpha  60.09662
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1130.46667
_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
  Ca1 Ca 0.69040 0.72979 0.63739 1.00000
  Ca2 Ca 0.80960 0.72979 0.13739 1.00000
  Ca3 Ca 0.30960 0.27021 0.36261 1.00000
  Ca4 Ca 0.19040 0.27021 0.86261 1.00000
  B1 B 0.96158 0.34081 0.91073 1.00000
  B2 B 0.53842 0.34081 0.41073 1.00000
  B3 B 0.03842 0.65919 0.08927 1.00000
  B4 B 0.46158 0.65919 0.58927 1.00000
  B5 B 0.83869 0.18203 0.85179 1.00000
  B6 B 0.66131 0.18203 0.35179 1.00000
  B7 B 0.16131 0.81797 0.14821 1.00000
  B8 B 0.33869 0.81797 0.64821 1.00000
  B9 B 0.81426 0.43863 0.94459 1.00000
  B10 B 0.68574 0.43863 0.44459 1.00000
  B11 B 0.18574 0.56137 0.05541 1.00000
  B12 B 0.31426 0.56137 0.55541 1.00000
  B13 B 0.79052 0.87031 0.81008 1.00000
  B14 B 0.70948 0.87031 0.31008 1.00000
  B15 B 0.20948 0.12969 0.18992 1.00000
  B16 B 0.29052 0.12969 0.68992 1.00000
  B17 B 0.76272 0.26799 0.65588 1.00000
  B18 B 0.73728 0.26799 0.15588 1.00000
  B19 B 0.23728 0.73201 0.34412 1.00000
  B20 B 0.26272 0.73201 0.84412 1.00000
  H1 H 0.06324 0.43298 0.97062 1.00000
  H2 H 0.43676 0.43298 0.47062 1.00000
  H3 H 0.93676 0.56702 0.02938 1.00000
  H4 H 0.56324 0.56702 0.52938 1.00000
  H5 H 0.68079 0.28842 0.87635 1.00000
  H6 H 0.81921 0.28842 0.37635 1.00000
  H7 H 0.31921 0.71158 0.12365 1.00000
  H8 H 0.18079 0.71158 0.62365 1.00000
  H9 H 0.58225 0.33300 0.83699 1.00000
  H10 H 0.91775 0.33300 0.33699 1.00000
  H11 H 0.41775 0.66700 0.16301 1.00000
  H12 H 0.08225 0.66700 0.66301 1.00000
  H13 H 0.52225 0.86692 0.68926 1.00000
  H14 H 0.97775 0.86692 0.18926 1.00000
  H15 H 0.47775 0.13308 0.31074 1.00000
  H16 H 0.02225 0.13308 0.81074 1.00000
  H17 H 0.58122 0.86406 0.79189 1.00000
  H18 H 0.91878 0.86406 0.29189 1.00000
  H19 H 0.41878 0.13594 0.20811 1.00000
  H20 H 0.08122 0.13594 0.70811 1.00000
  N1 N 0.91906 0.77561 0.54774 1.00000
  N2 N 0.58094 0.77561 0.04774 1.00000
  N3 N 0.08094 0.22439 0.45226 1.00000
  N4 N 0.41906 0.22439 0.95226 1.00000
  O1 O 0.04838 0.35309 0.92198 1.00000
  O2 O 0.45162 0.35309 0.42198 1.00000
  O3 O 0.95162 0.64691 0.07802 1.00000
  O4 O 0.54838 0.64691 0.57802 1.00000
  O5 O 0.93091 0.21527 0.85880 1.00000
  O6 O 0.56909 0.21527 0.35880 1.00000
  O7 O 0.06909 0.78473 0.14120 1.00000
  O8 O 0.43091 0.78473 0.64120 1.00000
  O9 O 0.90801 0.45254 0.95130 1.00000
  O10 O 0.59199 0.45254 0.45130 1.00000
  O11 O 0.09199 0.54746 0.04870 1.00000
  O12 O 0.40801 0.54746 0.54870 1.00000
  O13 O 0.79091 0.23354 0.93696 1.00000
  O14 O 0.70909 0.23354 0.43696 1.00000
  O15 O 0.20909 0.76646 0.06304 1.00000
  O16 O 0.29091 0.76646 0.56304 1.00000
  O17 O 0.80744 0.34078 0.72523 1.00000
  O18 O 0.69256 0.34078 0.22523 1.00000
  O19 O 0.19256 0.65922 0.27477 1.00000
  O20 O 0.30744 0.65922 0.77477 1.00000
  O21 O 0.78163 0.64917 0.83310 1.00000
  O22 O 0.71837 0.64917 0.33310 1.00000
  O23 O 0.21837 0.35083 0.16690 1.00000
  O24 O 0.28163 0.35083 0.66690 1.00000
  O25 O 0.82253 0.93588 0.89007 1.00000
  O26 O 0.67747 0.93588 0.39007 1.00000
  O27 O 0.17747 0.06412 0.10993 1.00000
  O28 O 0.32253 0.06412 0.60993 1.00000
  O29 O 0.75995 0.03433 0.69233 1.00000
  O30 O 0.74005 0.03433 0.19233 1.00000
  O31 O 0.24005 0.96567 0.30767 1.00000
  O32 O 0.25995 0.96567 0.80767 1.00000
  O33 O 0.72267 0.43648 0.55401 1.00000
  O34 O 0.77733 0.43648 0.05401 1.00000
  O35 O 0.27733 0.56352 0.44599 1.00000
  O36 O 0.22267 0.56352 0.94599 1.00000
  O37 O 0.84415 0.85358 0.53272 1.00000
  O38 O 0.65585 0.85358 0.03272 1.00000
  O39 O 0.15585 0.14642 0.46728 1.00000
  O40 O 0.34415 0.14642 0.96728 1.00000
  O41 O 0.96409 0.76537 0.63373 1.00000
  O42 O 0.53591 0.76537 0.13373 1.00000
  O43 O 0.03591 0.23463 0.36627 1.00000
  O44 O 0.46409 0.23463 0.86627 1.00000
  O45 O 0.94829 0.71315 0.47529 1.00000
  O46 O 0.55171 0.71315 0.97529 1.00000
  O47 O 0.05171 0.28685 0.52471 1.00000
  O48 O 0.44829 0.28685 0.02471 1.00000
  O49 O 0.58162 0.89492 0.70649 1.00000
  O50 O 0.91838 0.89492 0.20649 1.00000
  O51 O 0.41838 0.10508 0.29351 1.00000
  O52 O 0.08162 0.10508 0.79351 1.00000
  O53 O 0.64079 0.37203 0.80674 1.00000
  O54 O 0.85921 0.37203 0.30674 1.00000
  O55 O 0.35921 0.62797 0.19326 1.00000
  O56 O 0.14079 0.62797 0.69326 1.00000
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