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HfNbTl2O6

Alexandria ALEX

Alex-ID: agm004935489 · Space group: R-3m (#166)

Basic Information

Formula
HfNbTl2O6
Alex-ID
agm004935489
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
313.54
ų
Cell a
6.0545
Å
Cell b
6.0545
Å
Cell c
10.4770
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNbTl2O6
Hf
2.00 · 10.0%
Nb
2.00 · 10.0%
Tl
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1873
eV/atom
Formation energy
-2.4720
eV/atom
Corrected total energy
-158.4506
eV
Raw total energy
-150.0231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1566
eV
DOS at Fermi level
6.4714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_915_spg166

Decomposition

NbTlO3 NbTl3O4 Tl2O3 HfO2

Computed at

2022-07-30 21:58:34.090673

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: agm004935489).

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 agm004935489
data_agm004935489
_cell_length_a     6.05450
_cell_length_b     6.05450
_cell_length_c     10.47696
_cell_angle_alpha  73.20528
_cell_angle_beta   73.20528
_cell_angle_gamma  60.00000
_cell_volume       313.54201
_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
  Hf1 Hf 0.60073 0.60073 0.19781 1.00000
  Hf2 Hf 0.39927 0.39927 0.80219 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.87469 0.87469 0.37594 1.00000
  Tl2 Tl 0.12531 0.12531 0.62406 1.00000
  Tl3 Tl 0.74373 0.74373 0.76880 1.00000
  Tl4 Tl 0.25627 0.25627 0.23120 1.00000
  O1 O 0.83473 0.39951 0.36626 1.00000
  O2 O 0.39951 0.83473 0.36626 1.00000
  O3 O 0.39951 0.39951 0.36626 1.00000
  O4 O 0.16527 0.60049 0.63374 1.00000
  O5 O 0.60049 0.16527 0.63374 1.00000
  O6 O 0.60049 0.60049 0.63374 1.00000
  O7 O 0.72112 0.19772 0.88344 1.00000
  O8 O 0.19772 0.72112 0.88344 1.00000
  O9 O 0.19772 0.19772 0.88344 1.00000
  O10 O 0.27888 0.80228 0.11656 1.00000
  O11 O 0.80228 0.27888 0.11656 1.00000
  O12 O 0.80228 0.80228 0.11656 1.00000
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