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Na3Tl3CrI8

Alexandria ALEX

Alex-ID: agm004701966 · Space group: R-3m (#166)

Basic Information

Formula
Na3Tl3CrI8
Alex-ID
agm004701966
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
611.96
ų
Cell a
9.2975
Å
Cell b
9.3053
Å
Cell c
9.7788
Å
α angle
118.47
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl3CrI8
Na
3.00 · 20.0%
Tl
3.00 · 20.0%
Cr
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.7994
eV/atom
Corrected total energy
-45.0711
eV
Raw total energy
-45.0711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.1520
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

TlI NaI Cr CrI3

Computed at

2023-02-09 00:26:19.734976

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: agm004701966).

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 agm004701966
data_agm004701966
_cell_length_a     9.29749
_cell_length_b     9.30530
_cell_length_c     9.77876
_cell_angle_alpha  118.46714
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97223
_cell_volume       611.95870
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  I1 I 0.25933 0.51865 0.27849 1.00000
  I2 I 0.74067 0.48135 0.72151 1.00000
  I3 I 0.78276 0.56553 0.29745 1.00000
  I4 I 0.21724 0.43447 0.70255 1.00000
  I5 I 0.78261 0.01459 0.29751 1.00000
  I6 I 0.21739 0.98541 0.70249 1.00000
  I7 I 0.23197 0.01459 0.29751 1.00000
  I8 I 0.76803 0.98541 0.70249 1.00000
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