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Na2TlSbBr8

Alexandria ALEX

Alex-ID: agm004908352 · Space group: P2/m (#10)

Basic Information

Formula
Na2TlSbBr8
Alex-ID
agm004908352
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
421.15
ų
Cell a
6.8685
Å
Cell b
6.3034
Å
Cell c
9.7706
Å
α angle
89.90
°
β angle
89.99
°
γ angle
95.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TlSbBr8
Na
2.00 · 16.7%
Tl
1.00 · 8.3%
Sb
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.7861
eV/atom
Corrected total energy
-31.9427
eV
Raw total energy
-31.9427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.8779
Total magnetisation
0.3616
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Na3SbBr6 NaTl5Br7 Br SbBr3

Computed at

2023-01-01 22:23:12.562202

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: agm004908352).

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 agm004908352
data_agm004908352
_cell_length_a     6.86851
_cell_length_b     6.30340
_cell_length_c     9.77057
_cell_angle_alpha  89.90468
_cell_angle_beta   89.99158
_cell_angle_gamma  95.38991
_cell_volume       421.14510
_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 0.49970 0.49842 0.75884 1.00000
  Na2 Na 0.50030 0.50158 0.24116 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.14879 0.77462 0.20579 1.00000
  Br2 Br 0.66638 0.73392 0.99944 1.00000
  Br3 Br 0.84963 0.22384 0.20541 1.00000
  Br4 Br 0.85121 0.22538 0.79421 1.00000
  Br5 Br 0.33362 0.26608 0.00056 1.00000
  Br6 Br 0.15037 0.77616 0.79459 1.00000
  Br7 Br 0.51836 0.75381 0.50016 1.00000
  Br8 Br 0.48164 0.24619 0.49984 1.00000
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