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NbTlO4

Alexandria ALEX

Alex-ID: agm002173572 · Space group: P2/c (#13)

Basic Information

Formula
NbTlO4
Alex-ID
agm002173572
Elements
3
Sites
12
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
161.11
ų
Cell a
5.0539
Å
Cell b
5.2975
Å
Cell c
6.0199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTlO4
Tl
2.00 · 16.7%
Nb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-2.2352
eV/atom
Corrected total energy
-91.3596
eV
Raw total energy
-85.7412
eV

Electronic Structure

Indirect band gap
1.9917
eV
Direct band gap
2.1535
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_24_spg30

Decomposition

Tl2O3 Nb2O5

Computed at

2018-06-15 15:36:45

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: agm002173572).

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 agm002173572
data_agm002173572
_cell_length_a     5.05388
_cell_length_b     5.29748
_cell_length_c     6.01993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.60662
_cell_volume       161.10706
_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
  Tl1 Tl 0.50000 0.75000 0.69295 1.00000
  Tl2 Tl 0.50000 0.25000 0.30705 1.00000
  Nb1 Nb 0.00000 0.75000 0.17840 1.00000
  Nb2 Nb 0.00000 0.25000 0.82160 1.00000
  O1 O 0.25355 0.39539 0.62146 1.00000
  O2 O 0.74645 0.10461 0.62146 1.00000
  O3 O 0.74645 0.60461 0.37854 1.00000
  O4 O 0.25355 0.89539 0.37854 1.00000
  O5 O 0.20775 0.44549 0.09589 1.00000
  O6 O 0.79225 0.05451 0.09589 1.00000
  O7 O 0.79225 0.55451 0.90411 1.00000
  O8 O 0.20775 0.94549 0.90411 1.00000
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