Ca5(IrN3)2

Alexandria ALEX

Alex-ID: agm005257436 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ca5(IrN3)2

Alex-ID

agm005257436

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

408.62

Å³

Cell a

6.0504

Cell b

6.0504

Cell c

12.4544

α angle

78.42

β angle

78.42

γ angle

67.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca5(IrN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1534

eV/atom

Formation energy

-0.6455

eV/atom

Corrected total energy

-167.6779

Raw total energy

-167.6779

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1072

DOS at Fermi level

11.3246

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_38_spg15

Decomposition

Ca2IrN2 CaN2

Computed at

2023-05-10 15:31:00.851863

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: agm005257436).

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 agm005257436
data_agm005257436
_cell_length_a     6.05044
_cell_length_b     6.05044
_cell_length_c     12.45442
_cell_angle_alpha  78.41962
_cell_angle_beta   78.41962
_cell_angle_gamma  67.44790
_cell_volume       408.61688
_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 0.62328 0.37672 0.25000 1.00000
  Ca2 Ca 0.37672 0.62328 0.75000 1.00000
  Ca3 Ca 0.19682 0.68218 0.50058 1.00000
  Ca4 Ca 0.31782 0.80318 0.99942 1.00000
  Ca5 Ca 0.80318 0.31782 0.49942 1.00000
  Ca6 Ca 0.68218 0.19682 0.00058 1.00000
  Ca7 Ca 0.95921 0.71726 0.22342 1.00000
  Ca8 Ca 0.28274 0.04079 0.27658 1.00000
  Ca9 Ca 0.04079 0.28274 0.77658 1.00000
  Ca10 Ca 0.71726 0.95921 0.72342 1.00000
  Ir1 Ir 0.16415 0.29913 0.05320 1.00000
  Ir2 Ir 0.70087 0.83585 0.44680 1.00000
  Ir3 Ir 0.83585 0.70087 0.94680 1.00000
  Ir4 Ir 0.29913 0.16415 0.55320 1.00000
  N1 N 0.32530 0.40562 0.14017 1.00000
  N2 N 0.59438 0.67470 0.35983 1.00000
  N3 N 0.67470 0.59438 0.85983 1.00000
  N4 N 0.40562 0.32530 0.64017 1.00000
  N5 N 0.71237 0.70519 0.09521 1.00000
  N6 N 0.29481 0.28763 0.40479 1.00000
  N7 N 0.28763 0.29481 0.90479 1.00000
  N8 N 0.70519 0.71237 0.59521 1.00000
  N9 N 0.00294 0.08489 0.12744 1.00000
  N10 N 0.91511 0.99706 0.37256 1.00000
  N11 N 0.99706 0.91511 0.87256 1.00000
  N12 N 0.08489 0.00294 0.62744 1.00000

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