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Pa12Tc7Au

Alexandria ALEX

Alex-ID: agm003701482 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Pa12Tc7Au
Alex-ID
agm003701482
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
508.72
ų
Cell a
8.7103
Å
Cell b
8.7103
Å
Cell c
8.7103
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa12Tc7Au
Pa
12.00 · 60.0%
Tc
7.00 · 35.0%
Au
1.00 · 5.0%

Energy & Stability

Energy above hull
0.3956
eV/atom
Formation energy
0.1446
eV/atom
Corrected total energy
-186.9317
eV
Raw total energy
-186.9317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
35.3524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_1_spg204

Decomposition

Pa3Tc Pa3Au PaTc

Computed at

2022-04-13 23:09:55.823545

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: agm003701482).

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 agm003701482
data_agm003701482
_cell_length_a     8.71031
_cell_length_b     8.71031
_cell_length_c     8.71031
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       508.72079
_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 0.32027 0.19420 0.51447 1.00000
  Pa2 Pa 0.32027 0.80580 0.12607 1.00000
  Pa3 Pa 0.67973 0.80580 0.48553 1.00000
  Pa4 Pa 0.67973 0.19420 0.87393 1.00000
  Pa5 Pa 0.51447 0.32027 0.19420 1.00000
  Pa6 Pa 0.87393 0.67973 0.19420 1.00000
  Pa7 Pa 0.48553 0.67973 0.80580 1.00000
  Pa8 Pa 0.12607 0.32027 0.80580 1.00000
  Pa9 Pa 0.80580 0.12607 0.32027 1.00000
  Pa10 Pa 0.19420 0.87393 0.67973 1.00000
  Pa11 Pa 0.19420 0.51447 0.32027 1.00000
  Pa12 Pa 0.80580 0.48553 0.67973 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Tc4 Tc 0.00000 0.00000 0.50000 1.00000
  Tc5 Tc 0.50000 0.00000 0.00000 1.00000
  Tc6 Tc 0.50000 0.50000 0.50000 1.00000
  Tc7 Tc 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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