CuH28C10(N3Cl2)2

Alexandria ALEX

Alex-ID: agm005253757 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CuH28C10(N3Cl2)2

Alex-ID

agm005253757

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,044.80

Å³

Cell a

8.2954

Cell b

10.7137

Cell c

13.4375

α angle

79.59

β angle

72.02

γ angle

67.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CuH28C10(N3Cl2)2

2.00 · 2.0%

56.00 · 57.1%

20.00 · 20.4%

12.00 · 12.2%

8.00 · 8.2%

Energy & Stability

Energy above hull

0.1666

eV/atom

Formation energy

-0.4177

eV/atom

Corrected total energy

-520.6177

Raw total energy

-520.6177

Electronic Structure

Indirect band gap

0.6315

Direct band gap

0.6350

DOS at Fermi level

-0.4673

Total magnetisation

1.9225

μB

Additional Information

Prototype ID

AB4C6D10E28_0_spg15

Decomposition

H7N2Cl H4C H4NCl Cu C

Computed at

2024-10-19 12:29:29

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: agm005253757).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005253757
data_agm005253757
_cell_length_a     8.29537
_cell_length_b     10.71366
_cell_length_c     13.43749
_cell_angle_alpha  79.59010
_cell_angle_beta   72.02121
_cell_angle_gamma  67.22337
_cell_volume       1044.79540
_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
  Cu1 Cu 0.23051 0.25000 0.75000 1.00000
  Cu2 Cu 0.76949 0.75000 0.25000 1.00000
  H1 H 0.81382 0.20108 0.92400 1.00000
  H2 H 0.93889 0.29892 0.57600 1.00000
  H3 H 0.18618 0.79892 0.07600 1.00000
  H4 H 0.06111 0.70108 0.42400 1.00000
  H5 H 0.36755 0.32705 0.11791 1.00000
  H6 H 0.81251 0.17295 0.38209 1.00000
  H7 H 0.63245 0.67295 0.88209 1.00000
  H8 H 0.18749 0.82705 0.61791 1.00000
  H9 H 0.93822 0.18739 0.01455 1.00000
  H10 H 0.14016 0.31261 0.48545 1.00000
  H11 H 0.06178 0.81261 0.98545 1.00000
  H12 H 0.85984 0.68739 0.51455 1.00000
  H13 H 0.30044 0.37349 0.28845 1.00000
  H14 H 0.96237 0.12651 0.21155 1.00000
  H15 H 0.69956 0.62651 0.71155 1.00000
  H16 H 0.03763 0.87349 0.78845 1.00000
  H17 H 0.52013 0.24268 0.27675 1.00000
  H18 H 0.03956 0.25732 0.22325 1.00000
  H19 H 0.47987 0.75732 0.72325 1.00000
  H20 H 0.96044 0.74268 0.77675 1.00000
  H21 H 0.31320 0.61683 0.23411 1.00000
  H22 H 0.16413 0.88317 0.26589 1.00000
  H23 H 0.68680 0.38317 0.76589 1.00000
  H24 H 0.83587 0.11683 0.73411 1.00000
  H25 H 0.81580 0.48432 0.10417 1.00000
  H26 H 0.40429 0.01568 0.39583 1.00000
  H27 H 0.18420 0.51568 0.89583 1.00000
  H28 H 0.59571 0.98432 0.60417 1.00000
  H29 H 0.50551 0.58997 0.28092 1.00000
  H30 H 0.37640 0.91003 0.21908 1.00000
  H31 H 0.49449 0.41003 0.71908 1.00000
  H32 H 0.62360 0.08997 0.78092 1.00000
  H33 H 0.48827 0.14877 0.14184 1.00000
  H34 H 0.77888 0.35123 0.35816 1.00000
  H35 H 0.51173 0.85123 0.85816 1.00000
  H36 H 0.22112 0.64877 0.64184 1.00000
  H37 H 0.48352 0.21938 0.01227 1.00000
  H38 H 0.71516 0.28062 0.48773 1.00000
  H39 H 0.51648 0.78062 0.98773 1.00000
  H40 H 0.28484 0.71938 0.51227 1.00000
  H41 H 0.44823 0.37755 0.35897 1.00000
  H42 H 0.18474 0.12245 0.14103 1.00000
  H43 H 0.55177 0.62245 0.64103 1.00000
  H44 H 0.81526 0.87755 0.85897 1.00000
  H45 H 0.81978 0.07314 0.03008 1.00000
  H46 H 0.92300 0.42686 0.46992 1.00000
  H47 H 0.18022 0.92686 0.96992 1.00000
  H48 H 0.07700 0.57314 0.53008 1.00000
  H49 H 0.85312 0.41554 0.98731 1.00000
  H50 H 0.25597 0.08446 0.51269 1.00000
  H51 H 0.14688 0.58446 0.01269 1.00000
  H52 H 0.74403 0.91554 0.48731 1.00000
  H53 H 0.51737 0.63060 0.14480 1.00000
  H54 H 0.29276 0.86940 0.35520 1.00000
  H55 H 0.48263 0.36940 0.85520 1.00000
  H56 H 0.70724 0.13060 0.64480 1.00000
  C1 C 0.65200 0.37685 0.11202 1.00000
  C2 C 0.14087 0.12315 0.38798 1.00000
  C3 C 0.34800 0.62315 0.88798 1.00000
  C4 C 0.85913 0.87685 0.61202 1.00000
  C5 C 0.44327 0.35122 0.28479 1.00000
  C6 C 0.07928 0.14878 0.21521 1.00000
  C7 C 0.55673 0.64878 0.71521 1.00000
  C8 C 0.92072 0.85122 0.78479 1.00000
  C9 C 0.46232 0.57545 0.21548 1.00000
  C10 C 0.25326 0.92455 0.28452 1.00000
  C11 C 0.53768 0.42455 0.78452 1.00000
  C12 C 0.74674 0.07545 0.71548 1.00000
  C13 C 0.81588 0.17785 0.00698 1.00000
  C14 C 0.00070 0.32215 0.49302 1.00000
  C15 C 0.18412 0.82215 0.99302 1.00000
  C16 C 0.99930 0.67785 0.50698 1.00000
  C17 C 0.48810 0.23968 0.08851 1.00000
  C18 C 0.81628 0.26032 0.41149 1.00000
  C19 C 0.51190 0.76032 0.91149 1.00000
  C20 C 0.18372 0.73968 0.58851 1.00000
  N1 N 0.52312 0.43176 0.19853 1.00000
  N2 N 0.15341 0.06824 0.30147 1.00000
  N3 N 0.47688 0.56824 0.80147 1.00000
  N4 N 0.84659 0.93176 0.69853 1.00000
  N5 N 0.77899 0.43223 0.06352 1.00000
  N6 N 0.27474 0.06777 0.43648 1.00000
  N7 N 0.22101 0.56777 0.93648 1.00000
  N8 N 0.72526 0.93223 0.56352 1.00000
  N9 N 0.65284 0.26802 0.07447 1.00000
  N10 N 0.99533 0.23198 0.42553 1.00000
  N11 N 0.34716 0.73198 0.92553 1.00000
  N12 N 0.00467 0.76802 0.57447 1.00000
  Cl1 Cl 0.01114 0.44997 0.81242 1.00000
  Cl2 Cl 0.27353 0.05003 0.68758 1.00000
  Cl3 Cl 0.98886 0.55003 0.18758 1.00000
  Cl4 Cl 0.72647 0.94997 0.31242 1.00000
  Cl5 Cl 0.35133 0.34068 0.59361 1.00000
  Cl6 Cl 0.28562 0.15932 0.90639 1.00000
  Cl7 Cl 0.64867 0.65932 0.40639 1.00000
  Cl8 Cl 0.71438 0.84068 0.09361 1.00000

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