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Na12Tl5Ag2

Alexandria ALEX

Alex-ID: agm005647575 · Space group: C2/m (#12)

Basic Information

Formula
Na12Tl5Ag2
Alex-ID
agm005647575
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
558.56
ų
Cell a
10.5800
Å
Cell b
8.3664
Å
Cell c
8.3104
Å
α angle
97.76
°
β angle
129.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12Tl5Ag2
Na
12.00 · 63.2%
Tl
5.00 · 26.3%
Ag
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-34.5131
eV
Raw total energy
-34.5131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_36_spg12

Decomposition

Na5Tl2 Na2Tl NaAg2

Computed at

2023-06-26 01:10:25.457003

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: agm005647575).

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 agm005647575
data_agm005647575
_cell_length_a     10.57999
_cell_length_b     8.36642
_cell_length_c     8.31042
_cell_angle_alpha  97.76250
_cell_angle_beta   129.53502
_cell_angle_gamma  90.00000
_cell_volume       558.56117
_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 0.12404 0.12071 0.24808 1.00000
  Na2 Na 0.86017 0.36602 0.22071 1.00000
  Na3 Na 0.36054 0.36602 0.22071 1.00000
  Na4 Na 0.96345 0.79926 0.32820 1.00000
  Na5 Na 0.36475 0.79926 0.32820 1.00000
  Na6 Na 0.44100 0.28843 0.88201 1.00000
  Na7 Na 0.55900 0.71157 0.11799 1.00000
  Na8 Na 0.03655 0.20074 0.67180 1.00000
  Na9 Na 0.63525 0.20074 0.67180 1.00000
  Na10 Na 0.13983 0.63398 0.77929 1.00000
  Na11 Na 0.63946 0.63398 0.77929 1.00000
  Na12 Na 0.87596 0.87929 0.75192 1.00000
  Tl1 Tl 0.74364 0.48456 0.48729 1.00000
  Tl2 Tl 0.65264 0.08769 0.30527 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.34736 0.91231 0.69473 1.00000
  Tl5 Tl 0.25636 0.51544 0.51271 1.00000
  Ag1 Ag 0.28818 1.00000 1.00000 1.00000
  Ag2 Ag 0.71182 0.00000 0.00000 1.00000
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