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Na8TlI4

Alexandria ALEX

Alex-ID: agm097685153 · Space group: Pm (#6)

Basic Information

Formula
Na8TlI4
Alex-ID
agm097685153
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
479.94
ų
Cell a
4.7592
Å
Cell b
9.6722
Å
Cell c
10.4482
Å
α angle
86.28
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8TlI4
Na
8.00 · 61.5%
Tl
1.00 · 7.7%
I
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.7214
eV/atom
Corrected total energy
-28.4979
eV
Raw total energy
-28.4979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2225
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_2244_spg6

Decomposition

Na5Tl2 Na NaI

Computed at

2025-06-17 00:01:23

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: agm097685153).

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 agm097685153
data_agm097685153
_cell_length_a     4.75924
_cell_length_b     9.67223
_cell_length_c     10.44816
_cell_angle_alpha  86.27871
_cell_angle_beta   89.99558
_cell_angle_gamma  90.01238
_cell_volume       479.94047
_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 0.19195 0.14704 0.19191 1.00000
  Na2 Na 0.19198 0.77351 0.13927 1.00000
  Na3 Na 0.19274 0.50437 0.63036 1.00000
  Na4 Na 0.19192 0.08199 0.84149 1.00000
  Na5 Na 0.69208 0.90015 0.38813 1.00000
  Na6 Na 0.69207 0.30013 0.36816 1.00000
  Na7 Na 0.69239 0.33004 0.97975 1.00000
  Na8 Na 0.69210 0.78216 0.84438 1.00000
  Tl1 Tl 0.69200 0.99928 0.07265 1.00000
  I1 I 0.69280 0.28122 0.66847 1.00000
  I2 I 0.19277 0.54897 0.92498 1.00000
  I3 I 0.19250 0.50255 0.33488 1.00000
  I4 I 0.19271 0.84860 0.61558 1.00000
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