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AcTbPaO6

Alexandria ALEX

Alex-ID: agm005102258 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
AcTbPaO6
Alex-ID
agm005102258
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
309.08
ų
Cell a
5.2911
Å
Cell b
5.2911
Å
Cell c
11.0406
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbPaO6
Ac
2.00 · 11.1%
Tb
2.00 · 11.1%
Pa
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1900
eV/atom
Formation energy
-3.7114
eV/atom
Corrected total energy
-162.7826
eV
Raw total energy
-154.3551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
17.5140
Total magnetisation
1.3110
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

TbPaO4 AcO2

Computed at

2022-08-09 21:42:04.996482

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: agm005102258).

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 agm005102258
data_agm005102258
_cell_length_a     5.29105
_cell_length_b     5.29105
_cell_length_c     11.04057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.08333
_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 0.50000 0.50197 1.00000
  Ac2 Ac 0.00000 0.00000 0.00197 1.00000
  Tb1 Tb 0.50000 0.50000 0.83253 1.00000
  Tb2 Tb 0.00000 0.00000 0.33253 1.00000
  Pa1 Pa 0.50000 0.50000 0.16779 1.00000
  Pa2 Pa 0.00000 0.00000 0.66779 1.00000
  O1 O 0.17463 0.82537 0.50724 1.00000
  O2 O 0.82537 0.17463 0.50724 1.00000
  O3 O 0.32537 0.32537 0.00724 1.00000
  O4 O 0.67463 0.67463 0.00724 1.00000
  O5 O 0.20752 0.79248 0.17813 1.00000
  O6 O 0.79248 0.20752 0.17813 1.00000
  O7 O 0.29248 0.29248 0.67813 1.00000
  O8 O 0.70752 0.70752 0.67813 1.00000
  O9 O 0.80679 0.19321 0.81350 1.00000
  O10 O 0.19321 0.80679 0.81350 1.00000
  O11 O 0.69321 0.69321 0.31350 1.00000
  O12 O 0.30679 0.30679 0.31350 1.00000
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