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TbPa4O10

Alexandria ALEX

Alex-ID: agm005995379 · Space group: R-3m (#166)

Basic Information

Formula
TbPa4O10
Alex-ID
agm005995379
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.85
ų
Cell a
3.8694
Å
Cell b
3.8694
Å
Cell c
15.8033
Å
α angle
82.97
°
β angle
82.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPa4O10
Tb
1.00 · 6.7%
Pa
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-4.0958
eV/atom
Corrected total energy
-153.6467
eV
Raw total energy
-146.6238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0090
Total magnetisation
2.5031
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

TbPa3O8 PaO2

Computed at

2023-08-08 11:30:57.134647

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: agm005995379).

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 agm005995379
data_agm005995379
_cell_length_a     3.86937
_cell_length_b     3.86937
_cell_length_c     15.80331
_cell_angle_alpha  82.96806
_cell_angle_beta   82.96806
_cell_angle_gamma  60.00001
_cell_volume       202.85032
_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 0.00000 1.00000
  Pa1 Pa 0.39858 0.39858 0.80426 1.00000
  Pa2 Pa 0.79974 0.79974 0.60078 1.00000
  Pa3 Pa 0.20026 0.20026 0.39922 1.00000
  Pa4 Pa 0.60142 0.60142 0.19574 1.00000
  O1 O 0.94857 0.94857 0.15429 1.00000
  O2 O 0.14979 0.14979 0.55063 1.00000
  O3 O 0.55017 0.55017 0.34949 1.00000
  O4 O 0.35208 0.35208 0.94376 1.00000
  O5 O 0.74974 0.74974 0.75077 1.00000
  O6 O 0.64792 0.64792 0.05624 1.00000
  O7 O 0.85021 0.85021 0.44937 1.00000
  O8 O 0.25026 0.25026 0.24923 1.00000
  O9 O 0.05143 0.05143 0.84571 1.00000
  O10 O 0.44983 0.44983 0.65051 1.00000
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