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NaTlGeO3

Alexandria ALEX

Alex-ID: agm005028362 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaTlGeO3
Alex-ID
agm005028362
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
180.07
ų
Cell a
5.4108
Å
Cell b
5.8970
Å
Cell c
6.3674
Å
α angle
117.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlGeO3
Na
2.00 · 16.7%
Tl
2.00 · 16.7%
Ge
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-1.7906
eV/atom
Corrected total energy
-67.8415
eV
Raw total energy
-63.6278
eV

Electronic Structure

Indirect band gap
1.7732
eV
Direct band gap
2.6932
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_69_spg63

Decomposition

Tl6Ge2O7 Tl8Ge5O14 Na2GeO3

Computed at

2022-07-09 13:10:14.234389

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: agm005028362).

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 agm005028362
data_agm005028362
_cell_length_a     5.41082
_cell_length_b     5.89701
_cell_length_c     6.36743
_cell_angle_alpha  117.58474
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.07489
_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 0.25000 0.41695 0.83389 1.00000
  Na2 Na 0.75000 0.58305 0.16611 1.00000
  Tl1 Tl 0.75000 0.26017 0.52035 1.00000
  Tl2 Tl 0.25000 0.73983 0.47965 1.00000
  Ge1 Ge 0.25000 0.04994 0.09988 1.00000
  Ge2 Ge 0.75000 0.95006 0.90012 1.00000
  O1 O 0.25000 0.20714 0.41429 1.00000
  O2 O 0.00000 0.20941 1.00000 1.00000
  O3 O 0.50000 0.79059 0.00000 1.00000
  O4 O 0.50000 0.20941 1.00000 1.00000
  O5 O 0.00000 0.79059 0.00000 1.00000
  O6 O 0.75000 0.79286 0.58571 1.00000
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