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Na7SrTl5

Alexandria ALEX

Alex-ID: agm003679981 · Space group: Imm2 (#44)

Basic Information

Formula
Na7SrTl5
Alex-ID
agm003679981
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
413.33
ų
Cell a
6.5746
Å
Cell b
8.5834
Å
Cell c
8.5834
Å
α angle
81.74
°
β angle
67.48
°
γ angle
67.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7SrTl5
Na
7.00 · 53.8%
Sr
1.00 · 7.7%
Tl
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.1122
eV/atom
Corrected total energy
-24.2130
eV
Raw total energy
-24.2130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
5.2095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Na2Tl SrTl NaTl

Computed at

2022-04-10 07:18:19.360047

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: agm003679981).

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 agm003679981
data_agm003679981
_cell_length_a     6.57458
_cell_length_b     8.58337
_cell_length_c     8.58337
_cell_angle_alpha  81.73829
_cell_angle_beta   67.48139
_cell_angle_gamma  67.48139
_cell_volume       413.32822
_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 0.67782 0.32218 0.32218 1.00000
  Na2 Na 0.35782 0.64218 0.64218 1.00000
  Na3 Na 0.98609 0.36124 0.66657 1.00000
  Na4 Na 0.98609 0.66657 0.36124 1.00000
  Na5 Na 0.28440 0.21560 0.21560 1.00000
  Na6 Na 0.49841 0.78868 0.21449 1.00000
  Na7 Na 0.49841 0.21449 0.78868 1.00000
  Sr1 Sr 0.03620 0.96380 0.96380 1.00000
  Tl1 Tl 0.48748 0.00390 0.50829 1.00000
  Tl2 Tl 0.00032 0.00390 0.50829 1.00000
  Tl3 Tl 0.48748 0.50829 0.00390 1.00000
  Tl4 Tl 0.00032 0.50829 0.00390 1.00000
  Tl5 Tl 0.69915 0.80085 0.80085 1.00000
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