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Na4Sr5Tl2

Alexandria ALEX

Alex-ID: agm005673358 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Na4Sr5Tl2
Alex-ID
agm005673358
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
913.82
ų
Cell a
4.2928
Å
Cell b
9.7645
Å
Cell c
21.8005
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sr5Tl2
Na
8.00 · 36.4%
Sr
10.00 · 45.5%
Tl
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.1235
eV/atom
Corrected total energy
-39.6287
eV
Raw total energy
-39.6287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
18.0926
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Sr2Tl Sr8Tl3 Na

Computed at

2023-06-22 07:15:57.413725

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: agm005673358).

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 agm005673358
data_agm005673358
_cell_length_a     4.29285
_cell_length_b     9.76446
_cell_length_c     21.80051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       913.81999
_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 0.50000 0.29358 0.57072 1.00000
  Na2 Na 0.50000 0.70642 0.42928 1.00000
  Na3 Na 0.50000 0.79358 0.92928 1.00000
  Na4 Na 0.50000 0.20642 0.07072 1.00000
  Na5 Na 0.50000 0.42289 0.84641 1.00000
  Na6 Na 0.50000 0.57711 0.15359 1.00000
  Na7 Na 0.50000 0.92289 0.65359 1.00000
  Na8 Na 0.50000 0.07711 0.34641 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.26008 0.22154 1.00000
  Sr4 Sr 0.00000 0.73992 0.77846 1.00000
  Sr5 Sr 0.00000 0.76008 0.27846 1.00000
  Sr6 Sr 0.00000 0.23992 0.72154 1.00000
  Sr7 Sr 0.00000 0.38450 0.41296 1.00000
  Sr8 Sr 0.00000 0.61550 0.58704 1.00000
  Sr9 Sr 0.00000 0.88450 0.08704 1.00000
  Sr10 Sr 0.00000 0.11550 0.91296 1.00000
  Tl1 Tl 0.50000 0.48032 0.30042 1.00000
  Tl2 Tl 0.50000 0.51968 0.69958 1.00000
  Tl3 Tl 0.50000 0.98032 0.19958 1.00000
  Tl4 Tl 0.50000 0.01968 0.80042 1.00000
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