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Ba5(Na2Tl)2

Alexandria ALEX

Alex-ID: agm005673361 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ba5(Na2Tl)2
Alex-ID
agm005673361
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,024.08
ų
Cell a
4.3886
Å
Cell b
10.3237
Å
Cell c
22.6034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(Na2Tl)2
Ba
10.00 · 45.5%
Na
8.00 · 36.4%
Tl
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.1399
eV/atom
Corrected total energy
-42.3225
eV
Raw total energy
-42.3225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
16.4852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Ba2Na2Tl BaNa Ba2NaTl

Computed at

2023-06-22 06:29:57.528986

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: agm005673361).

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 agm005673361
data_agm005673361
_cell_length_a     4.38858
_cell_length_b     10.32366
_cell_length_c     22.60344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1024.07703
_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
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.26274 0.22283 1.00000
  Ba4 Ba 0.00000 0.73726 0.77717 1.00000
  Ba5 Ba 0.00000 0.76274 0.27717 1.00000
  Ba6 Ba 0.00000 0.23726 0.72283 1.00000
  Ba7 Ba 0.00000 0.37713 0.41265 1.00000
  Ba8 Ba 0.00000 0.62287 0.58735 1.00000
  Ba9 Ba 0.00000 0.87713 0.08735 1.00000
  Ba10 Ba 0.00000 0.12287 0.91265 1.00000
  Na1 Na 0.50000 0.29580 0.57215 1.00000
  Na2 Na 0.50000 0.70420 0.42785 1.00000
  Na3 Na 0.50000 0.79580 0.92785 1.00000
  Na4 Na 0.50000 0.20420 0.07215 1.00000
  Na5 Na 0.50000 0.43043 0.84573 1.00000
  Na6 Na 0.50000 0.56957 0.15427 1.00000
  Na7 Na 0.50000 0.93043 0.65427 1.00000
  Na8 Na 0.50000 0.06957 0.34573 1.00000
  Tl1 Tl 0.50000 0.48610 0.30142 1.00000
  Tl2 Tl 0.50000 0.51390 0.69858 1.00000
  Tl3 Tl 0.50000 0.98610 0.19858 1.00000
  Tl4 Tl 0.50000 0.01390 0.80142 1.00000
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