Ca(C4N3)2

Alexandria ALEX

Alex-ID: agm005266344 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula

Ca(C4N3)2

Alex-ID

agm005266344

Elements

Sites

Space group

Pmna (#53)

Crystal system

orthorhombic

Volume

512.64

Å³

Cell a

5.6130

Cell b

8.1426

Cell c

11.2163

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca(C4N3)2

2.00 · 6.7%

16.00 · 53.3%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.2544

eV/atom

Formation energy

-0.0344

eV/atom

Corrected total energy

-248.0483

Raw total energy

-248.0483

Electronic Structure

Indirect band gap

3.0531

Direct band gap

3.0531

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C8_36_spg53

Decomposition

CaCN2 N2 C

Computed at

2023-05-14 01:25:36.877476

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: agm005266344).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005266344
data_agm005266344
_cell_length_a     5.61302
_cell_length_b     8.14255
_cell_length_c     11.21635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.63516
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  C1 C 0.41099 0.00000 0.66103 1.00000
  C2 C 0.41099 0.50000 0.83897 1.00000
  C3 C 0.58901 0.00000 0.33897 1.00000
  C4 C 0.58901 0.50000 0.16103 1.00000
  C5 C 0.31262 0.14779 0.61990 1.00000
  C6 C 0.31262 0.35221 0.88010 1.00000
  C7 C 0.68738 0.14779 0.38010 1.00000
  C8 C 0.31262 0.64779 0.88010 1.00000
  C9 C 0.68738 0.85221 0.38010 1.00000
  C10 C 0.68738 0.64779 0.11990 1.00000
  C11 C 0.31262 0.85221 0.61990 1.00000
  C12 C 0.68738 0.35221 0.11990 1.00000
  C13 C 0.59478 0.00000 0.74590 1.00000
  C14 C 0.59478 0.50000 0.75410 1.00000
  C15 C 0.40522 0.00000 0.25410 1.00000
  C16 C 0.40522 0.50000 0.24590 1.00000
  N1 N 0.22795 0.26977 0.58416 1.00000
  N2 N 0.22795 0.23023 0.91584 1.00000
  N3 N 0.77205 0.26977 0.41584 1.00000
  N4 N 0.22795 0.76977 0.91584 1.00000
  N5 N 0.77205 0.73023 0.41584 1.00000
  N6 N 0.77205 0.76977 0.08416 1.00000
  N7 N 0.22795 0.73023 0.58416 1.00000
  N8 N 0.77205 0.23023 0.08416 1.00000
  N9 N 0.74652 0.00000 0.81776 1.00000
  N10 N 0.74652 0.50000 0.68224 1.00000
  N11 N 0.25348 0.00000 0.18224 1.00000
  N12 N 0.25348 0.50000 0.31776 1.00000

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