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Na3Tl4

Alexandria ALEX

Alex-ID: agm005533744 · Space group: Immm (#71)

Basic Information

Formula
Na3Tl4
Alex-ID
agm005533744
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
199.59
ų
Cell a
3.5347
Å
Cell b
4.7505
Å
Cell c
12.2496
Å
α angle
101.18
°
β angle
98.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl4
Na
3.00 · 42.9%
Tl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.0981
eV/atom
Corrected total energy
-14.1089
eV
Raw total energy
-14.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

NaTl2 NaTl

Computed at

2023-05-27 20:30:49.998319

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: agm005533744).

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 agm005533744
data_agm005533744
_cell_length_a     3.53471
_cell_length_b     4.75051
_cell_length_c     12.24963
_cell_angle_alpha  101.18073
_cell_angle_beta   98.29548
_cell_angle_gamma  90.00000
_cell_volume       199.59379
_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 0.85683 0.35683 0.71367 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.14317 0.64317 0.28633 1.00000
  Tl1 Tl 0.71366 0.21366 0.42733 1.00000
  Tl2 Tl 0.28634 0.78634 0.57267 1.00000
  Tl3 Tl 0.42946 0.92946 0.85892 1.00000
  Tl4 Tl 0.57054 0.07054 0.14108 1.00000
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