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Ba2H14C12S4N4O15

Alexandria ALEX

Alex-ID: agm005239787 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ba2H14C12S4N4O15
Alex-ID
agm005239787
Elements
6
Sites
102
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,233.37
ų
Cell a
7.9845
Å
Cell b
7.9845
Å
Cell c
22.8806
Å
α angle
82.16
°
β angle
82.16
°
γ angle
58.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2H14C12S4N4O15
Ba
4.00 · 3.9%
H
28.00 · 27.5%
C
24.00 · 23.5%
S
8.00 · 7.8%
N
8.00 · 7.8%
O
30.00 · 29.4%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-1.1701
eV/atom
Corrected total energy
-684.5101
eV
Raw total energy
-658.1338
eV

Electronic Structure

Indirect band gap
2.5324
eV
Direct band gap
2.5475
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C4D12E14F15_0_spg15

Decomposition

H6C(NO)2 H5CNO3 CS14 HCNO BaSO4 C

Computed at

2023-06-10 11:20:57.268076

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: agm005239787).

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 agm005239787
data_agm005239787
_cell_length_a     7.98453
_cell_length_b     7.98453
_cell_length_c     22.88056
_cell_angle_alpha  82.15787
_cell_angle_beta   82.15787
_cell_angle_gamma  58.88156
_cell_volume       1233.36874
_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
  Ba1 Ba 0.97486 0.70338 0.73230 1.00000
  Ba2 Ba 0.02514 0.29662 0.26770 1.00000
  Ba3 Ba 0.29662 0.02514 0.76770 1.00000
  Ba4 Ba 0.70338 0.97486 0.23230 1.00000
  H1 H 0.23047 0.67031 0.85695 1.00000
  H2 H 0.76953 0.32969 0.14305 1.00000
  H3 H 0.32969 0.76953 0.64305 1.00000
  H4 H 0.67031 0.23047 0.35695 1.00000
  H5 H 0.63197 0.55910 0.72193 1.00000
  H6 H 0.36803 0.44090 0.27807 1.00000
  H7 H 0.44090 0.36803 0.77807 1.00000
  H8 H 0.55910 0.63197 0.22193 1.00000
  H9 H 0.47320 0.37671 0.70943 1.00000
  H10 H 0.52680 0.62329 0.29057 1.00000
  H11 H 0.62329 0.52680 0.79057 1.00000
  H12 H 0.37671 0.47320 0.20943 1.00000
  H13 H 0.84338 0.19313 0.71587 1.00000
  H14 H 0.15662 0.80687 0.28413 1.00000
  H15 H 0.80687 0.15662 0.78413 1.00000
  H16 H 0.19313 0.84338 0.21587 1.00000
  H17 H 0.21996 0.28882 0.65109 1.00000
  H18 H 0.78004 0.71118 0.34891 1.00000
  H19 H 0.71118 0.78004 0.84891 1.00000
  H20 H 0.28882 0.21996 0.15109 1.00000
  H21 H 0.99469 0.34441 0.66331 1.00000
  H22 H 0.00531 0.65559 0.33669 1.00000
  H23 H 0.65559 0.00531 0.83669 1.00000
  H24 H 0.34441 0.99469 0.16331 1.00000
  H25 H 0.02312 0.86384 0.86039 1.00000
  H26 H 0.97688 0.13616 0.13961 1.00000
  H27 H 0.13616 0.97688 0.63961 1.00000
  H28 H 0.86384 0.02312 0.36039 1.00000
  C1 C 0.06856 0.25727 0.91920 1.00000
  C2 C 0.93144 0.74273 0.08080 1.00000
  C3 C 0.74273 0.93144 0.58080 1.00000
  C4 C 0.25727 0.06856 0.41920 1.00000
  C5 C 0.08312 0.15260 0.51510 1.00000
  C6 C 0.91688 0.84740 0.48490 1.00000
  C7 C 0.84740 0.91688 0.98490 1.00000
  C8 C 0.15260 0.08312 0.01510 1.00000
  C9 C 0.66794 0.46796 0.61209 1.00000
  C10 C 0.33206 0.53204 0.38791 1.00000
  C11 C 0.53204 0.33206 0.88791 1.00000
  C12 C 0.46796 0.66794 0.11209 1.00000
  C13 C 0.81569 0.36313 0.56278 1.00000
  C14 C 0.18431 0.63687 0.43722 1.00000
  C15 C 0.63687 0.18431 0.93722 1.00000
  C16 C 0.36313 0.81569 0.06278 1.00000
  C17 C 0.98578 0.27630 0.46598 1.00000
  C18 C 0.01422 0.72370 0.53402 1.00000
  C19 C 0.72370 0.01422 0.03402 1.00000
  C20 C 0.27630 0.98578 0.96598 1.00000
  C21 C 0.97069 0.41625 0.87130 1.00000
  C22 C 0.02931 0.58375 0.12870 1.00000
  C23 C 0.58375 0.02931 0.62870 1.00000
  C24 C 0.41625 0.97069 0.37130 1.00000
  S1 S 0.46463 0.76083 0.99066 1.00000
  S2 S 0.53537 0.23917 0.00934 1.00000
  S3 S 0.23917 0.53537 0.50934 1.00000
  S4 S 0.76083 0.46463 0.49066 1.00000
  S5 S 0.96699 0.31004 0.99128 1.00000
  S6 S 0.03301 0.68996 0.00872 1.00000
  S7 S 0.68996 0.03301 0.50872 1.00000
  S8 S 0.31004 0.96699 0.49128 1.00000
  N1 N 0.08364 0.22825 0.41178 1.00000
  N2 N 0.91636 0.77175 0.58822 1.00000
  N3 N 0.77175 0.91636 0.08822 1.00000
  N4 N 0.22825 0.08364 0.91178 1.00000
  N5 N 0.98811 0.20039 0.56943 1.00000
  N6 N 0.01189 0.79961 0.43057 1.00000
  N7 N 0.79961 0.01189 0.93057 1.00000
  N8 N 0.20039 0.98811 0.06943 1.00000
  O1 O 0.13411 0.78661 0.83216 1.00000
  O2 O 0.86589 0.21339 0.16784 1.00000
  O3 O 0.21339 0.86589 0.66784 1.00000
  O4 O 0.78661 0.13411 0.33216 1.00000
  O5 O 0.90207 0.09793 0.75000 1.00000
  O6 O 0.09793 0.90207 0.25000 1.00000
  O7 O 0.71474 0.39877 0.66534 1.00000
  O8 O 0.28526 0.60123 0.33466 1.00000
  O9 O 0.60123 0.28526 0.83466 1.00000
  O10 O 0.39877 0.71474 0.16534 1.00000
  O11 O 0.38193 0.48973 0.90263 1.00000
  O12 O 0.61807 0.51027 0.09737 1.00000
  O13 O 0.51027 0.61807 0.59737 1.00000
  O14 O 0.48973 0.38193 0.40263 1.00000
  O15 O 0.82212 0.57231 0.88919 1.00000
  O16 O 0.17788 0.42769 0.11081 1.00000
  O17 O 0.42769 0.17788 0.61081 1.00000
  O18 O 0.57231 0.82212 0.38919 1.00000
  O19 O 0.37510 0.38686 0.74180 1.00000
  O20 O 0.62490 0.61314 0.25820 1.00000
  O21 O 0.61314 0.62490 0.75820 1.00000
  O22 O 0.38686 0.37510 0.24180 1.00000
  O23 O 0.10091 0.34423 0.68044 1.00000
  O24 O 0.89909 0.65577 0.31956 1.00000
  O25 O 0.65577 0.89909 0.81956 1.00000
  O26 O 0.34423 0.10091 0.18044 1.00000
  O27 O 0.04462 0.38299 0.81833 1.00000
  O28 O 0.95538 0.61701 0.18167 1.00000
  O29 O 0.61701 0.95538 0.68167 1.00000
  O30 O 0.38299 0.04462 0.31833 1.00000
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