Navigation

HEAS Data Platform · Materials Science Database

NaTl4In3

Alexandria ALEX

Alex-ID: agm003554684 · Space group: Pmn2_1 (#31)

Basic Information

Formula
NaTl4In3
Alex-ID
agm003554684
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
458.98
ų
Cell a
5.8515
Å
Cell b
6.9947
Å
Cell c
11.2140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl4In3
Na
2.00 · 12.5%
Tl
8.00 · 50.0%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.0203
eV/atom
Corrected total energy
-38.5105
eV
Raw total energy
-38.5105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.9780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_371_spg31

Decomposition

Tl6In NaTl2 In

Computed at

2022-03-22 20:23:06.879011

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: agm003554684).

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 agm003554684
data_agm003554684
_cell_length_a     5.85150
_cell_length_b     6.99467
_cell_length_c     11.21395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       458.97933
_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 0.85803 0.62040 0.00000 1.00000
  Na2 Na 0.35803 0.37960 0.50000 1.00000
  Tl1 Tl 0.35246 0.86885 0.00000 1.00000
  Tl2 Tl 0.36767 0.36231 0.00000 1.00000
  Tl3 Tl 0.01986 0.37101 0.24579 1.00000
  Tl4 Tl 0.51986 0.62899 0.25421 1.00000
  Tl5 Tl 0.86767 0.63769 0.50000 1.00000
  Tl6 Tl 0.85246 0.13115 0.50000 1.00000
  Tl7 Tl 0.51986 0.62899 0.74579 1.00000
  Tl8 Tl 0.01986 0.37101 0.75421 1.00000
  In1 In 0.85708 0.11419 0.00000 1.00000
  In2 In 0.02015 0.88259 0.24918 1.00000
  In3 In 0.52015 0.11741 0.25082 1.00000
  In4 In 0.35708 0.88581 0.50000 1.00000
  In5 In 0.52015 0.11741 0.74918 1.00000
  In6 In 0.02015 0.88259 0.75082 1.00000
Get direct link