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Np2TlO6

Alexandria ALEX

Alex-ID: agm030290504 · Space group: R-3m (#166)

Basic Information

Formula
Np2TlO6
Alex-ID
agm030290504
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
350.99
ų
Cell a
7.9205
Å
Cell b
7.9205
Å
Cell c
7.9205
Å
α angle
59.96
°
β angle
59.96
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2TlO6
Np
4.00 · 22.2%
Tl
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-2.9760
eV/atom
Corrected total energy
-169.5612
eV
Raw total energy
-161.1337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2696
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_1476_spg227

Decomposition

Np3TlO9 Np2O5 NpTl2O4

Computed at

2024-10-01 14:30:26.222555

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: agm030290504).

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 agm030290504
data_agm030290504
_cell_length_a     7.92046
_cell_length_b     7.92046
_cell_length_c     7.92046
_cell_angle_alpha  59.95545
_cell_angle_beta   59.95545
_cell_angle_gamma  59.95545
_cell_volume       350.99158
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Np4 Np 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.32400 0.32400 0.32400 1.00000
  Tl2 Tl 0.67600 0.67600 0.67600 1.00000
  O1 O 0.68696 0.05236 0.68696 1.00000
  O2 O 0.06435 0.68558 0.06435 1.00000
  O3 O 0.68558 0.06435 0.06435 1.00000
  O4 O 0.05236 0.68696 0.68696 1.00000
  O5 O 0.06435 0.06435 0.68558 1.00000
  O6 O 0.68696 0.68696 0.05236 1.00000
  O7 O 0.31304 0.94764 0.31304 1.00000
  O8 O 0.93565 0.31442 0.93565 1.00000
  O9 O 0.31442 0.93565 0.93565 1.00000
  O10 O 0.94764 0.31304 0.31304 1.00000
  O11 O 0.93565 0.93565 0.31442 1.00000
  O12 O 0.31304 0.31304 0.94764 1.00000
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