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AcNbTl2O6

Alexandria ALEX

Alex-ID: agm004968655 · Space group: P2_1/c (#14)

Basic Information

Formula
AcNbTl2O6
Alex-ID
agm004968655
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
319.98
ų
Cell a
5.9492
Å
Cell b
6.1806
Å
Cell c
8.7023
Å
α angle
90.00
°
β angle
90.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNbTl2O6
Ac
2.00 · 10.0%
Nb
2.00 · 10.0%
Tl
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
-2.3236
eV/atom
Corrected total energy
-143.7919
eV
Raw total energy
-135.3644
eV

Electronic Structure

Indirect band gap
0.0279
eV
Direct band gap
0.0691
eV
DOS at Fermi level
6.3529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Tl4O3 AcNbO4 Tl2O3

Computed at

2022-07-30 22:01:52.587813

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: agm004968655).

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 agm004968655
data_agm004968655
_cell_length_a     5.94921
_cell_length_b     6.18059
_cell_length_c     8.70233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.18139
_cell_angle_gamma  90.00000
_cell_volume       319.97998
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00447 0.96813 0.25698 1.00000
  Tl2 Tl 0.50447 0.53187 0.75698 1.00000
  Tl3 Tl 0.99553 0.03187 0.74302 1.00000
  Tl4 Tl 0.49553 0.46813 0.24302 1.00000
  O1 O 0.28559 0.66287 0.04832 1.00000
  O2 O 0.78559 0.83713 0.54832 1.00000
  O3 O 0.71441 0.33713 0.95168 1.00000
  O4 O 0.21441 0.16287 0.45168 1.00000
  O5 O 0.34588 0.72233 0.43019 1.00000
  O6 O 0.84588 0.77767 0.93019 1.00000
  O7 O 0.65412 0.27767 0.56981 1.00000
  O8 O 0.15412 0.22233 0.06981 1.00000
  O9 O 0.88854 0.56161 0.22015 1.00000
  O10 O 0.38854 0.93839 0.72015 1.00000
  O11 O 0.11146 0.43839 0.77985 1.00000
  O12 O 0.61146 0.06161 0.27985 1.00000
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