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NaTlGeCl4

Alexandria ALEX

Alex-ID: agm005048831 · Space group: P2_1/m (#11)

Basic Information

Formula
NaTlGeCl4
Alex-ID
agm005048831
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
478.22
ų
Cell a
8.2900
Å
Cell b
6.7912
Å
Cell c
10.1265
Å
α angle
90.00
°
β angle
122.98
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlGeCl4
Na
2.00 · 14.3%
Tl
2.00 · 14.3%
Ge
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-1.4491
eV/atom
Corrected total energy
-46.9241
eV
Raw total energy
-46.9241
eV

Electronic Structure

Indirect band gap
3.3099
eV
Direct band gap
3.3731
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_700_spg11

Decomposition

TlGeCl3 NaCl

Computed at

2022-07-15 15:05:09.646429

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: agm005048831).

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 agm005048831
data_agm005048831
_cell_length_a     8.29003
_cell_length_b     6.79124
_cell_length_c     10.12645
_cell_angle_alpha  89.99715
_cell_angle_beta   122.98435
_cell_angle_gamma  90.02036
_cell_volume       478.22371
_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 0.80744 0.74993 0.41844 1.00000
  Na2 Na 0.19256 0.25007 0.58156 1.00000
  Tl1 Tl 0.65167 0.74976 0.95868 1.00000
  Tl2 Tl 0.34833 0.25024 0.04132 1.00000
  Ge1 Ge 0.20484 0.75012 0.31064 1.00000
  Ge2 Ge 0.79516 0.24988 0.68936 1.00000
  Cl1 Cl 0.99816 0.49837 0.68804 1.00000
  Cl2 Cl 0.00185 0.99840 0.31202 1.00000
  Cl3 Cl 0.00184 0.50163 0.31196 1.00000
  Cl4 Cl 0.99815 0.00160 0.68798 1.00000
  Cl5 Cl 0.47164 0.74970 0.13204 1.00000
  Cl6 Cl 0.52836 0.25030 0.86796 1.00000
  Cl7 Cl 0.43472 0.75007 0.57948 1.00000
  Cl8 Cl 0.56528 0.24993 0.42052 1.00000
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