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NaIr(CO4)2

Alexandria ALEX

Alex-ID: agm004884853 · Space group: C2/m (#12)

Basic Information

Formula
NaIr(CO4)2
Alex-ID
agm004884853
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.13
ų
Cell a
4.5429
Å
Cell b
4.5429
Å
Cell c
7.2171
Å
α angle
89.15
°
β angle
89.15
°
γ angle
66.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIr(CO4)2
Na
1.00 · 8.3%
Ir
1.00 · 8.3%
C
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2563
eV/atom
Formation energy
-1.3059
eV/atom
Corrected total energy
-83.9647
eV
Raw total energy
-78.3464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
4.5011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

Na(IrO3)2 Na3(CO3)2 NaO4 CO2

Computed at

2022-12-19 07:56:00.644891

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: agm004884853).

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 agm004884853
data_agm004884853
_cell_length_a     4.54291
_cell_length_b     4.54291
_cell_length_c     7.21711
_cell_angle_alpha  89.14775
_cell_angle_beta   89.14775
_cell_angle_gamma  66.07330
_cell_volume       136.12558
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  C1 C 0.64532 0.64532 0.20401 1.00000
  C2 C 0.35468 0.35468 0.79599 1.00000
  O1 O 0.70305 0.24292 0.80649 1.00000
  O2 O 0.74901 0.74901 0.03794 1.00000
  O3 O 0.72289 0.72289 0.35983 1.00000
  O4 O 0.27711 0.27711 0.64017 1.00000
  O5 O 0.25099 0.25099 0.96206 1.00000
  O6 O 0.24292 0.70305 0.80649 1.00000
  O7 O 0.75708 0.29695 0.19351 1.00000
  O8 O 0.29695 0.75708 0.19351 1.00000
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