Li2CuH14C4(N3O4)2

Alexandria ALEX

Alex-ID: agm003280201 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Li2CuH14C4(N3O4)2

Alex-ID

agm003280201

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

619.72

Å³

Cell a

3.6554

Cell b

12.1657

Cell c

14.2648

α angle

90.00

β angle

77.67

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2CuH14C4(N3O4)2

4.00 · 5.7%

2.00 · 2.9%

28.00 · 40.0%

8.00 · 11.4%

12.00 · 17.1%

16.00 · 22.9%

Energy & Stability

Energy above hull

0.0729

eV/atom

Formation energy

-1.0554

eV/atom

Corrected total energy

-429.1203

Raw total energy

-417.8837

Electronic Structure

Indirect band gap

0.9238

Direct band gap

0.9238

DOS at Fermi level

-0.2381

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C4D6E8F14_3_spg14

Decomposition

H4CN2O H6C(NO)2 Li2CO3 HCNO N2 Cu

Computed at

2022-05-14 12:01:00.671055

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: agm003280201).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003280201
data_agm003280201
_cell_length_a     3.65536
_cell_length_b     12.16567
_cell_length_c     14.26476
_cell_angle_alpha  90.00000
_cell_angle_beta   77.66811
_cell_angle_gamma  90.00000
_cell_volume       619.71652
_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
  Li1 Li 0.35828 0.08423 0.36459 1.00000
  Li2 Li 0.35828 0.41577 0.86459 1.00000
  Li3 Li 0.64172 0.58423 0.13541 1.00000
  Li4 Li 0.64172 0.91577 0.63541 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  H1 H 0.82611 0.56378 0.92046 1.00000
  H2 H 0.93973 0.55679 0.80660 1.00000
  H3 H 0.25193 0.81310 0.36439 1.00000
  H4 H 0.91106 0.14338 0.84595 1.00000
  H5 H 0.70664 0.21320 0.77662 1.00000
  H6 H 0.29336 0.71320 0.72338 1.00000
  H7 H 0.42836 0.49226 0.33023 1.00000
  H8 H 0.08894 0.64338 0.65405 1.00000
  H9 H 0.34692 0.33332 0.40601 1.00000
  H10 H 0.65308 0.83332 0.09399 1.00000
  H11 H 0.06027 0.05679 0.69340 1.00000
  H12 H 0.57164 0.99226 0.16977 1.00000
  H13 H 0.17389 0.06378 0.57954 1.00000
  H14 H 0.74807 0.31310 0.13561 1.00000
  H15 H 0.25193 0.68690 0.86439 1.00000
  H16 H 0.82611 0.93622 0.42046 1.00000
  H17 H 0.42836 0.00774 0.83023 1.00000
  H18 H 0.93973 0.94321 0.30660 1.00000
  H19 H 0.34692 0.16668 0.90601 1.00000
  H20 H 0.65308 0.66668 0.59399 1.00000
  H21 H 0.91106 0.35662 0.34595 1.00000
  H22 H 0.57164 0.50774 0.66977 1.00000
  H23 H 0.70664 0.28680 0.27662 1.00000
  H24 H 0.29336 0.78680 0.22338 1.00000
  H25 H 0.08894 0.85662 0.15405 1.00000
  H26 H 0.74807 0.18690 0.63561 1.00000
  H27 H 0.06027 0.44321 0.19340 1.00000
  H28 H 0.17389 0.43622 0.07954 1.00000
  C1 C 0.32974 0.64894 0.34006 1.00000
  C2 C 0.04737 0.24571 0.01322 1.00000
  C3 C 0.95263 0.74571 0.48678 1.00000
  C4 C 0.67026 0.14894 0.15994 1.00000
  C5 C 0.32974 0.85106 0.84006 1.00000
  C6 C 0.04737 0.25429 0.51322 1.00000
  C7 C 0.95263 0.75429 0.98678 1.00000
  C8 C 0.67026 0.35106 0.65994 1.00000
  N1 N 0.88158 0.84507 0.03940 1.00000
  N2 N 0.19333 0.73960 0.39753 1.00000
  N3 N 0.29650 0.55015 0.37772 1.00000
  N4 N 0.70350 0.05015 0.12228 1.00000
  N5 N 0.80667 0.23960 0.10247 1.00000
  N6 N 0.11842 0.34507 0.46060 1.00000
  N7 N 0.88158 0.65493 0.53940 1.00000
  N8 N 0.19333 0.76040 0.89753 1.00000
  N9 N 0.29650 0.94985 0.87772 1.00000
  N10 N 0.70350 0.44985 0.62228 1.00000
  N11 N 0.80667 0.26040 0.60247 1.00000
  N12 N 0.11842 0.15493 0.96060 1.00000
  O1 O 0.18535 0.34131 0.98829 1.00000
  O2 O 0.85105 0.51102 0.86511 1.00000
  O3 O 0.51599 0.32727 0.74775 1.00000
  O4 O 0.20435 0.63696 0.71053 1.00000
  O5 O 0.79565 0.13696 0.78947 1.00000
  O6 O 0.48401 0.82727 0.75225 1.00000
  O7 O 0.14895 0.01102 0.63489 1.00000
  O8 O 0.81465 0.84131 0.51171 1.00000
  O9 O 0.18535 0.15869 0.48829 1.00000
  O10 O 0.85105 0.98898 0.36511 1.00000
  O11 O 0.51599 0.17273 0.24775 1.00000
  O12 O 0.20435 0.86304 0.21053 1.00000
  O13 O 0.79565 0.36304 0.28947 1.00000
  O14 O 0.48401 0.67273 0.25225 1.00000
  O15 O 0.14895 0.48898 0.13489 1.00000
  O16 O 0.81465 0.65869 0.01171 1.00000

Get direct link