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Pa8Ta

Alexandria ALEX

Alex-ID: agm003300564 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa8Ta
Alex-ID
agm003300564
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.24
ų
Cell a
4.5429
Å
Cell b
7.3239
Å
Cell c
7.3239
Å
α angle
84.48
°
β angle
71.93
°
γ angle
71.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa8Ta
Pa
8.00 · 88.9%
Ta
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
0.0937
eV/atom
Corrected total energy
-86.9986
eV
Raw total energy
-86.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3799
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Ta Pa

Computed at

2022-01-17 15:26:41.889312

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: agm003300564).

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 agm003300564
data_agm003300564
_cell_length_a     4.54290
_cell_length_b     7.32392
_cell_length_c     7.32392
_cell_angle_alpha  84.48032
_cell_angle_beta   71.93225
_cell_angle_gamma  71.93225
_cell_volume       220.24149
_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 0.33661 1.00000 0.32678 1.00000
  Pa2 Pa 0.66339 0.00000 0.67322 1.00000
  Pa3 Pa 0.66988 0.33012 0.33012 1.00000
  Pa4 Pa 0.33661 0.32678 1.00000 1.00000
  Pa5 Pa 1.00000 0.33012 0.66988 1.00000
  Pa6 Pa 0.66339 0.67322 0.00000 1.00000
  Pa7 Pa 0.33012 0.66988 0.66988 1.00000
  Pa8 Pa 0.00000 0.66988 0.33012 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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