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Na2TiTlCl8

Alexandria ALEX

Alex-ID: agm004899047 · Space group: P2/m (#10)

Basic Information

Formula
Na2TiTlCl8
Alex-ID
agm004899047
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
333.12
ų
Cell a
6.3777
Å
Cell b
6.1735
Å
Cell c
8.4851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TiTlCl8
Na
2.00 · 16.7%
Ti
1.00 · 8.3%
Tl
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-1.7912
eV/atom
Corrected total energy
-44.4245
eV
Raw total energy
-44.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

NaTlCl3 TiCl4 NaCl

Computed at

2023-01-01 22:22:58.422156

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: agm004899047).

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 agm004899047
data_agm004899047
_cell_length_a     6.37771
_cell_length_b     6.17353
_cell_length_c     8.48514
_cell_angle_alpha  90.00021
_cell_angle_beta   90.00042
_cell_angle_gamma  94.35946
_cell_volume       333.11852
_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 0.50002 0.76432 1.00000
  Na2 Na 0.50000 0.49998 0.23568 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.15387 0.79538 0.19927 1.00000
  Cl2 Cl 0.69878 0.75261 0.00002 1.00000
  Cl3 Cl 0.84616 0.20464 0.19928 1.00000
  Cl4 Cl 0.84613 0.20462 0.80073 1.00000
  Cl5 Cl 0.30122 0.24739 0.99998 1.00000
  Cl6 Cl 0.15384 0.79536 0.80072 1.00000
  Cl7 Cl 0.67818 0.69238 0.50000 1.00000
  Cl8 Cl 0.32182 0.30762 0.50000 1.00000
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