Navigation

HEAS Data Platform · Materials Science Database

Nb5TlO8

Alexandria ALEX

Alex-ID: agm006114593 · Space group: Cm (#8)

Basic Information

Formula
Nb5TlO8
Alex-ID
agm006114593
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
184.89
ų
Cell a
3.0049
Å
Cell b
8.3600
Å
Cell c
7.8591
Å
α angle
107.10
°
β angle
101.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5TlO8
Nb
5.00 · 35.7%
Tl
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1729
eV/atom
Formation energy
-2.3563
eV/atom
Corrected total energy
-125.3689
eV
Raw total energy
-119.7506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
8.6994
Total magnetisation
0.1934
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

NbO2 Tl NbO

Computed at

2023-08-11 05:47:34.028520

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: agm006114593).

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 agm006114593
data_agm006114593
_cell_length_a     3.00493
_cell_length_b     8.35997
_cell_length_c     7.85914
_cell_angle_alpha  107.09975
_cell_angle_beta   101.02132
_cell_angle_gamma  90.00000
_cell_volume       184.88962
_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
  Nb1 Nb 0.29358 0.64051 0.58716 1.00000
  Nb2 Nb 0.71173 0.36525 0.42346 1.00000
  Nb3 Nb 0.32019 0.01158 0.64039 1.00000
  Nb4 Nb 0.66156 0.98485 0.32311 1.00000
  Nb5 Nb 0.01106 0.99654 0.02212 1.00000
  Tl1 Tl 0.50472 0.50140 0.00944 1.00000
  O1 O 0.24301 0.18730 0.48602 1.00000
  O2 O 0.75926 0.81779 0.51852 1.00000
  O3 O 0.15605 0.48399 0.31211 1.00000
  O4 O 0.85101 0.52829 0.70203 1.00000
  O5 O 0.08030 0.81751 0.16060 1.00000
  O6 O 0.90995 0.13447 0.81990 1.00000
  O7 O 0.41540 0.86378 0.83081 1.00000
  O8 O 0.58217 0.16673 0.16433 1.00000
Get direct link