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Na12SrTl7

Alexandria ALEX

Alex-ID: agm005802526 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Na12SrTl7
Alex-ID
agm005802526
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
656.89
ų
Cell a
10.5870
Å
Cell b
9.1706
Å
Cell c
9.1706
Å
α angle
73.87
°
β angle
67.37
°
γ angle
112.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12SrTl7
Na
12.00 · 60.0%
Sr
1.00 · 5.0%
Tl
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-0.0817
eV/atom
Corrected total energy
-35.7157
eV
Raw total energy
-35.7157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_31_spg148

Decomposition

Na2Tl SrTl

Computed at

2023-07-16 03:48:10.822134

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: agm005802526).

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 agm005802526
data_agm005802526
_cell_length_a     10.58697
_cell_length_b     9.17057
_cell_length_c     9.17057
_cell_angle_alpha  73.86665
_cell_angle_beta   67.36762
_cell_angle_gamma  112.63238
_cell_volume       656.88833
_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 0.87293 0.51884 0.18805 1.00000
  Na2 Na 0.93901 0.81195 0.70689 1.00000
  Na3 Na 0.55344 0.35121 0.09148 1.00000
  Na4 Na 0.35508 0.90852 0.44270 1.00000
  Na5 Na 0.64591 0.70689 0.48116 1.00000
  Na6 Na 0.79777 0.44270 0.64879 1.00000
  Na7 Na 0.20223 0.55730 0.35121 1.00000
  Na8 Na 0.35409 0.29311 0.51884 1.00000
  Na9 Na 0.64492 0.09148 0.55730 1.00000
  Na10 Na 0.44656 0.64879 0.90852 1.00000
  Na11 Na 0.06099 0.18805 0.29311 1.00000
  Na12 Na 0.12707 0.48116 0.81195 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.74594 0.13687 0.14013 1.00000
  Tl2 Tl 0.11393 0.85987 0.27700 1.00000
  Tl3 Tl 0.39093 0.27700 0.86313 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.60907 0.72300 0.13687 1.00000
  Tl6 Tl 0.88607 0.14013 0.72300 1.00000
  Tl7 Tl 0.25406 0.86313 0.85987 1.00000
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