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NaSr3Tl2

Alexandria ALEX

Alex-ID: agm034136903 · Space group: P-3m1 (#164)

Basic Information

Formula
NaSr3Tl2
Alex-ID
agm034136903
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
434.46
ų
Cell a
5.8889
Å
Cell b
5.8889
Å
Cell c
14.4662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr3Tl2
Na
2.00 · 16.7%
Sr
6.00 · 50.0%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.2845
eV/atom
Corrected total energy
-25.6546
eV
Raw total energy
-25.6546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
12.1811
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Sr2Tl SrTl Na

Computed at

2025-04-15 06:58:30

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: agm034136903).

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 agm034136903
data_agm034136903
_cell_length_a     5.88887
_cell_length_b     5.88887
_cell_length_c     14.46616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       434.45782
_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 0.33333 0.66667 0.67191 1.00000
  Na2 Na 0.66667 0.33333 0.32809 1.00000
  Sr1 Sr 0.33333 0.66667 0.41842 1.00000
  Sr2 Sr 0.66667 0.33333 0.07340 1.00000
  Sr3 Sr 0.00000 0.00000 0.76016 1.00000
  Sr4 Sr 0.00000 0.00000 0.23984 1.00000
  Sr5 Sr 0.33333 0.66667 0.92660 1.00000
  Sr6 Sr 0.66667 0.33333 0.58158 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.33333 0.66667 0.17324 1.00000
  Tl3 Tl 0.66667 0.33333 0.82676 1.00000
  Tl4 Tl 0.00000 0.00000 0.00000 1.00000
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