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CaH12C2N7ClO6

Alexandria ALEX

Alex-ID: agm005255190 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CaH12C2N7ClO6
Alex-ID
agm005255190
Elements
6
Sites
116
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,218.84
ų
Cell a
11.4378
Å
Cell b
8.6281
Å
Cell c
14.0726
Å
α angle
61.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH12C2N7ClO6
Ca
4.00 · 3.4%
H
48.00 · 41.4%
C
8.00 · 6.9%
N
28.00 · 24.1%
Cl
4.00 · 3.4%
O
24.00 · 20.7%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
-0.9809
eV/atom
Corrected total energy
-697.7784
eV
Raw total energy
-680.9234
eV

Electronic Structure

Indirect band gap
2.9748
eV
Direct band gap
2.9923
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6E7F12_0_spg14

Decomposition

H4NCl H6C(NO)2 CaCO3 H2O N2

Computed at

2023-05-30 18:52:54.844526

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: agm005255190).

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 agm005255190
data_agm005255190
_cell_length_a     11.43776
_cell_length_b     8.62807
_cell_length_c     14.07260
_cell_angle_alpha  61.35906
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1218.83664
_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 0.85381 0.13020 0.95607 1.00000
  Ca2 Ca 0.64619 0.13020 0.45607 1.00000
  Ca3 Ca 0.14619 0.86980 0.04393 1.00000
  Ca4 Ca 0.35381 0.86980 0.54393 1.00000
  H1 H 0.34890 0.09353 0.06140 1.00000
  H2 H 0.15110 0.09353 0.56140 1.00000
  H3 H 0.65110 0.90647 0.93860 1.00000
  H4 H 0.84890 0.90647 0.43860 1.00000
  H5 H 0.35359 0.11435 0.93802 1.00000
  H6 H 0.14641 0.11435 0.43802 1.00000
  H7 H 0.64641 0.88565 0.06198 1.00000
  H8 H 0.85359 0.88565 0.56198 1.00000
  H9 H 0.29805 0.39431 0.92988 1.00000
  H10 H 0.20195 0.39431 0.42988 1.00000
  H11 H 0.70195 0.60569 0.07012 1.00000
  H12 H 0.79805 0.60569 0.57012 1.00000
  H13 H 0.99578 0.48133 0.88942 1.00000
  H14 H 0.50422 0.48133 0.38942 1.00000
  H15 H 0.00422 0.51867 0.11058 1.00000
  H16 H 0.49578 0.51867 0.61058 1.00000
  H17 H 0.13764 0.56992 0.86167 1.00000
  H18 H 0.36236 0.56992 0.36167 1.00000
  H19 H 0.86236 0.43008 0.13833 1.00000
  H20 H 0.63764 0.43008 0.63833 1.00000
  H21 H 0.60343 0.21405 0.01581 1.00000
  H22 H 0.89657 0.21405 0.51581 1.00000
  H23 H 0.39657 0.78595 0.98419 1.00000
  H24 H 0.10343 0.78595 0.48419 1.00000
  H25 H 0.59003 0.21158 0.89901 1.00000
  H26 H 0.90997 0.21158 0.39901 1.00000
  H27 H 0.40997 0.78842 0.10099 1.00000
  H28 H 0.09003 0.78842 0.60099 1.00000
  H29 H 0.56608 0.51015 0.87645 1.00000
  H30 H 0.93392 0.51015 0.37645 1.00000
  H31 H 0.43392 0.48985 0.12355 1.00000
  H32 H 0.06608 0.48985 0.62355 1.00000
  H33 H 0.82088 0.77145 0.77205 1.00000
  H34 H 0.67912 0.77145 0.27205 1.00000
  H35 H 0.17912 0.22855 0.22795 1.00000
  H36 H 0.32088 0.22855 0.72795 1.00000
  H37 H 0.66866 0.77186 0.77236 1.00000
  H38 H 0.83134 0.77186 0.27236 1.00000
  H39 H 0.33134 0.22814 0.22764 1.00000
  H40 H 0.16866 0.22814 0.72764 1.00000
  H41 H 0.79113 0.13596 0.16824 1.00000
  H42 H 0.70887 0.13596 0.66824 1.00000
  H43 H 0.20887 0.86404 0.83176 1.00000
  H44 H 0.29113 0.86404 0.33176 1.00000
  H45 H 0.92043 0.07730 0.18274 1.00000
  H46 H 0.57957 0.07730 0.68274 1.00000
  H47 H 0.07957 0.92270 0.81726 1.00000
  H48 H 0.42043 0.92270 0.31726 1.00000
  C1 C 0.12818 0.29956 0.94755 1.00000
  C2 C 0.37182 0.29956 0.44755 1.00000
  C3 C 0.87182 0.70044 0.05245 1.00000
  C4 C 0.62818 0.70044 0.55245 1.00000
  C5 C 0.74670 0.52731 0.85536 1.00000
  C6 C 0.75330 0.52731 0.35536 1.00000
  C7 C 0.25330 0.47269 0.14464 1.00000
  C8 C 0.24670 0.47269 0.64464 1.00000
  N1 N 0.29828 0.11757 0.99516 1.00000
  N2 N 0.20172 0.11757 0.49516 1.00000
  N3 N 0.70172 0.88243 0.00484 1.00000
  N4 N 0.79828 0.88243 0.50484 1.00000
  N5 N 0.24662 0.28513 0.95172 1.00000
  N6 N 0.25338 0.28513 0.45172 1.00000
  N7 N 0.75338 0.71487 0.04828 1.00000
  N8 N 0.74662 0.71487 0.54828 1.00000
  N9 N 0.64120 0.25715 0.94093 1.00000
  N10 N 0.85880 0.25715 0.44093 1.00000
  N11 N 0.35880 0.74285 0.05907 1.00000
  N12 N 0.14120 0.74285 0.55907 1.00000
  N13 N 0.64228 0.44264 0.88401 1.00000
  N14 N 0.85772 0.44264 0.38401 1.00000
  N15 N 0.35772 0.55736 0.11599 1.00000
  N16 N 0.14228 0.55736 0.61599 1.00000
  N17 N 0.08433 0.46402 0.90233 1.00000
  N18 N 0.41567 0.46402 0.40233 1.00000
  N19 N 0.91567 0.53598 0.09767 1.00000
  N20 N 0.58433 0.53598 0.59767 1.00000
  N21 N 0.74434 0.70577 0.80519 1.00000
  N22 N 0.75566 0.70577 0.30519 1.00000
  N23 N 0.25566 0.29423 0.19481 1.00000
  N24 N 0.24434 0.29423 0.69481 1.00000
  N25 N 0.88760 0.29059 0.71462 1.00000
  N26 N 0.61240 0.29059 0.21462 1.00000
  N27 N 0.11240 0.70941 0.28538 1.00000
  N28 N 0.38760 0.70941 0.78538 1.00000
  Cl1 Cl 0.02004 0.06436 0.32259 1.00000
  Cl2 Cl 0.47996 0.06436 0.82259 1.00000
  Cl3 Cl 0.97996 0.93564 0.67741 1.00000
  Cl4 Cl 0.52004 0.93564 0.17741 1.00000
  O1 O 0.06345 0.16216 0.98561 1.00000
  O2 O 0.43655 0.16216 0.48561 1.00000
  O3 O 0.93655 0.83784 0.01439 1.00000
  O4 O 0.56345 0.83784 0.51439 1.00000
  O5 O 0.84190 0.44157 0.87600 1.00000
  O6 O 0.65810 0.44157 0.37600 1.00000
  O7 O 0.15810 0.55843 0.12400 1.00000
  O8 O 0.34190 0.55843 0.62400 1.00000
  O9 O 0.97032 0.23127 0.78213 1.00000
  O10 O 0.52968 0.23127 0.28213 1.00000
  O11 O 0.02968 0.76873 0.21787 1.00000
  O12 O 0.47032 0.76873 0.71787 1.00000
  O13 O 0.78375 0.23568 0.74712 1.00000
  O14 O 0.71625 0.23568 0.24712 1.00000
  O15 O 0.21625 0.76432 0.25288 1.00000
  O16 O 0.28375 0.76432 0.75288 1.00000
  O17 O 0.90641 0.40399 0.61711 1.00000
  O18 O 0.59359 0.40399 0.11711 1.00000
  O19 O 0.09359 0.59601 0.38289 1.00000
  O20 O 0.40641 0.59601 0.88289 1.00000
  O21 O 0.85042 0.08858 0.13838 1.00000
  O22 O 0.64958 0.08858 0.63838 1.00000
  O23 O 0.14958 0.91142 0.86162 1.00000
  O24 O 0.35042 0.91142 0.36162 1.00000
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