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NaTl2IrO8

Alexandria ALEX

Alex-ID: agm004902005 · Space group: P2/m (#10)

Basic Information

Formula
NaTl2IrO8
Alex-ID
agm004902005
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
162.51
ų
Cell a
5.2650
Å
Cell b
4.4566
Å
Cell c
6.9287
Å
α angle
89.94
°
β angle
89.99
°
γ angle
88.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl2IrO8
Na
1.00 · 8.3%
Tl
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
-1.0123
eV/atom
Corrected total energy
-66.7259
eV
Raw total energy
-61.1076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0758
eV
DOS at Fermi level
6.3880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_380_spg10

Decomposition

Na2IrO4 Tl2Ir2O7 NaO4 Tl2O3

Computed at

2023-01-06 03:57:59.515471

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: agm004902005).

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 agm004902005
data_agm004902005
_cell_length_a     5.26503
_cell_length_b     4.45664
_cell_length_c     6.92875
_cell_angle_alpha  89.94101
_cell_angle_beta   89.99128
_cell_angle_gamma  88.32062
_cell_volume       162.50857
_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
  Tl1 Tl 0.50005 0.49968 0.76222 1.00000
  Tl2 Tl 0.49995 0.50032 0.23778 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12441 0.74699 0.20444 1.00000
  O2 O 0.68398 0.79138 0.99979 1.00000
  O3 O 0.87502 0.25239 0.20411 1.00000
  O4 O 0.87559 0.25301 0.79556 1.00000
  O5 O 0.31602 0.20862 0.00021 1.00000
  O6 O 0.12498 0.74761 0.79589 1.00000
  O7 O 0.57445 0.86183 0.49998 1.00000
  O8 O 0.42555 0.13817 0.50002 1.00000
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