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Tb2PaO6

Alexandria ALEX

Alex-ID: agm003503559 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Tb2PaO6
Alex-ID
agm003503559
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
282.64
ų
Cell a
5.1556
Å
Cell b
5.1556
Å
Cell c
10.6334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PaO6
Tb
4.00 · 22.2%
Pa
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-3.7597
eV/atom
Corrected total energy
-164.6995
eV
Raw total energy
-156.2720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
19.2425
Total magnetisation
1.3782
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

TbPaO4 TbO2

Computed at

2022-03-10 10:51:54.581890

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: agm003503559).

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 agm003503559
data_agm003503559
_cell_length_a     5.15560
_cell_length_b     5.15560
_cell_length_c     10.63340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.63765
_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
  Tb1 Tb 0.00000 0.00000 0.33377 1.00000
  Tb2 Tb 0.50000 0.50000 0.83377 1.00000
  Tb3 Tb 0.50000 0.50000 0.16623 1.00000
  Tb4 Tb 0.00000 0.00000 0.66623 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  O1 O 0.31285 0.31285 0.34142 1.00000
  O2 O 0.68715 0.68715 0.34142 1.00000
  O3 O 0.18715 0.81285 0.84142 1.00000
  O4 O 0.81285 0.18715 0.84142 1.00000
  O5 O 0.18715 0.81285 0.15858 1.00000
  O6 O 0.81285 0.18715 0.15858 1.00000
  O7 O 0.31285 0.31285 0.65858 1.00000
  O8 O 0.68715 0.68715 0.65858 1.00000
  O9 O 0.29840 0.29840 0.00000 1.00000
  O10 O 0.70160 0.70160 0.00000 1.00000
  O11 O 0.20160 0.79840 0.50000 1.00000
  O12 O 0.79840 0.20160 0.50000 1.00000
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