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Ca5CdN4

Alexandria ALEX

Alex-ID: agm005248919 · Space group: Pmmn (#59)

Basic Information

Formula
Ca5CdN4
Alex-ID
agm005248919
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
366.86
ų
Cell a
5.9282
Å
Cell b
7.5941
Å
Cell c
8.1490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5CdN4
Ca
10.00 · 50.0%
Cd
2.00 · 10.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.6844
eV/atom
Corrected total energy
-99.1751
eV
Raw total energy
-99.1751
eV

Electronic Structure

Indirect band gap
0.6140
eV
Direct band gap
0.6643
eV
DOS at Fermi level
-0.2078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_7_spg59

Decomposition

CaCd6 Ca3N2 CaN2

Computed at

2023-05-08 06:13:27.944160

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: agm005248919).

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 agm005248919
data_agm005248919
_cell_length_a     5.92815
_cell_length_b     7.59410
_cell_length_c     8.14899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.85916
_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 0.75328 0.25316 0.30102 1.00000
  Ca2 Ca 0.75328 0.25316 0.69898 1.00000
  Ca3 Ca 0.75328 0.74684 0.30102 1.00000
  Ca4 Ca 0.75328 0.74684 0.69898 1.00000
  Ca5 Ca 0.24672 0.24684 0.19898 1.00000
  Ca6 Ca 0.24672 0.24684 0.80102 1.00000
  Ca7 Ca 0.24672 0.75316 0.19898 1.00000
  Ca8 Ca 0.24672 0.75316 0.80102 1.00000
  Ca9 Ca 0.28816 0.50000 0.50000 1.00000
  Ca10 Ca 0.71184 0.00000 0.00000 1.00000
  Cd1 Cd 0.28540 0.00000 0.50000 1.00000
  Cd2 Cd 0.71460 0.50000 0.00000 1.00000
  N1 N 0.05481 0.74904 0.50000 1.00000
  N2 N 0.05481 0.25096 0.50000 1.00000
  N3 N 0.94519 0.75096 0.00000 1.00000
  N4 N 0.94519 0.24904 0.00000 1.00000
  N5 N 0.50067 0.50000 0.25350 1.00000
  N6 N 0.50067 0.50000 0.74650 1.00000
  N7 N 0.49933 0.00000 0.24650 1.00000
  N8 N 0.49933 0.00000 0.75350 1.00000
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