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Na3ScTl4

Alexandria ALEX

Alex-ID: agm005994517 · Space group: I4/mmm (#139)

Basic Information

Formula
Na3ScTl4
Alex-ID
agm005994517
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.03
ų
Cell a
5.2994
Å
Cell b
5.2994
Å
Cell c
8.3781
Å
α angle
108.61
°
β angle
108.61
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3ScTl4
Sc
1.00 · 12.5%
Na
3.00 · 37.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-20.7346
eV
Raw total energy
-20.7346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
3.4737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

NaTl2 Sc5Tl4 NaTl

Computed at

2023-10-20 02:02:32

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: agm005994517).

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 agm005994517
data_agm005994517
_cell_length_a     5.29937
_cell_length_b     5.29945
_cell_length_c     8.37811
_cell_angle_alpha  108.61014
_cell_angle_beta   108.61121
_cell_angle_gamma  89.85817
_cell_volume       210.02741
_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
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.74630 0.24630 0.49300 1.00000
  Na3 Na 0.25370 0.75370 0.50700 1.00000
  Tl1 Tl 0.38329 0.38370 0.76649 1.00000
  Tl2 Tl 0.61671 0.61630 0.23351 1.00000
  Tl3 Tl 0.11629 0.11672 0.23351 1.00000
  Tl4 Tl 0.88371 0.88328 0.76649 1.00000
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