Navigation

HEAS Data Platform · Materials Science Database

Cd4IrN8

Alexandria ALEX

Alex-ID: agm097922540 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cd4IrN8
Alex-ID
agm097922540
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.04
ų
Cell a
6.3578
Å
Cell b
6.6906
Å
Cell c
6.7015
Å
α angle
90.20
°
β angle
90.75
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4IrN8
Cd
4.00 · 30.8%
Ir
1.00 · 7.7%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
0.1121
eV/atom
Corrected total energy
-74.7177
eV
Raw total energy
-74.7177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1636_spg2

Decomposition

IrN2 N2 CdN

Computed at

2025-06-22 09:48:55

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: agm097922540).

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 agm097922540
data_agm097922540
_cell_length_a     6.35783
_cell_length_b     6.69064
_cell_length_c     6.70154
_cell_angle_alpha  90.20218
_cell_angle_beta   90.74821
_cell_angle_gamma  90.08538
_cell_volume       285.04345
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  Cd4 Cd 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  N1 N 0.48886 0.25551 0.86955 1.00000
  N2 N 0.49287 0.86874 0.74416 1.00000
  N3 N 0.52064 0.59121 0.20197 1.00000
  N4 N 0.51269 0.20275 0.40962 1.00000
  N5 N 0.48731 0.79725 0.59038 1.00000
  N6 N 0.47936 0.40879 0.79803 1.00000
  N7 N 0.50713 0.13126 0.25584 1.00000
  N8 N 0.51114 0.74449 0.13045 1.00000
Get direct link