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Pa(TeO2)6

Alexandria ALEX

Alex-ID: agm006110176 · Space group: R-3 (#148)

Basic Information

Formula
Pa(TeO2)6
Alex-ID
agm006110176
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
474.17
ų
Cell a
7.9319
Å
Cell b
7.9319
Å
Cell c
7.9319
Å
α angle
78.89
°
β angle
78.89
°
γ angle
78.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(TeO2)6
Pa
1.00 · 5.3%
Te
6.00 · 31.6%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2688
eV/atom
Formation energy
-1.6005
eV/atom
Corrected total energy
-118.2561
eV
Raw total energy
-109.8286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1011
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB6C12_294_spg148

Decomposition

Pa2O5 TeO2 Te

Computed at

2023-08-26 07:23:34.974889

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: agm006110176).

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 agm006110176
data_agm006110176
_cell_length_a     7.93187
_cell_length_b     7.93190
_cell_length_c     7.93187
_cell_angle_alpha  78.88587
_cell_angle_beta   78.88610
_cell_angle_gamma  78.88564
_cell_volume       474.17266
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.38737 0.19164 0.67203 1.00000
  Te2 Te 0.80836 0.32796 0.61262 1.00000
  Te3 Te 0.32796 0.61262 0.80837 1.00000
  Te4 Te 0.61263 0.80836 0.32797 1.00000
  Te5 Te 0.19164 0.67204 0.38738 1.00000
  Te6 Te 0.67204 0.38738 0.19163 1.00000
  O1 O 0.64676 0.25233 0.41887 1.00000
  O2 O 0.25233 0.41887 0.64676 1.00000
  O3 O 0.41888 0.64676 0.25233 1.00000
  O4 O 0.35324 0.74767 0.58113 1.00000
  O5 O 0.74767 0.58113 0.35324 1.00000
  O6 O 0.58112 0.35324 0.74767 1.00000
  O7 O 0.11963 0.76385 0.89347 1.00000
  O8 O 0.10654 0.88037 0.23614 1.00000
  O9 O 0.23614 0.10653 0.88036 1.00000
  O10 O 0.88037 0.23615 0.10653 1.00000
  O11 O 0.89346 0.11963 0.76386 1.00000
  O12 O 0.76386 0.89347 0.11964 1.00000
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