Navigation

HEAS Data Platform · Materials Science Database

Pa6Tc5Ge

Alexandria ALEX

Alex-ID: agm003675136 · Space group: C2/m (#12)

Basic Information

Formula
Pa6Tc5Ge
Alex-ID
agm003675136
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.93
ų
Cell a
7.0185
Å
Cell b
6.8955
Å
Cell c
6.6117
Å
α angle
58.57
°
β angle
81.54
°
γ angle
73.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6Tc5Ge
Pa
6.00 · 50.0%
Tc
5.00 · 41.7%
Ge
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2109
eV/atom
Formation energy
-0.1282
eV/atom
Corrected total energy
-114.9775
eV
Raw total energy
-114.9774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

PaTc Pa5Ge4 Pa4Tc7Ge6

Computed at

2022-04-09 21:49:30.289885

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: agm003675136).

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 agm003675136
data_agm003675136
_cell_length_a     7.01849
_cell_length_b     6.89547
_cell_length_c     6.61166
_cell_angle_alpha  58.56958
_cell_angle_beta   81.53721
_cell_angle_gamma  73.60726
_cell_volume       261.92910
_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 0.72828 0.09083 0.34714 1.00000
  Pa2 Pa 0.27172 0.56203 0.34714 1.00000
  Pa3 Pa 0.22774 0.28350 1.00000 1.00000
  Pa4 Pa 0.77226 0.71650 0.00000 1.00000
  Pa5 Pa 0.72828 0.43797 0.65286 1.00000
  Pa6 Pa 0.27172 0.90917 0.65286 1.00000
  Tc1 Tc 0.50000 0.13471 0.73058 1.00000
  Tc2 Tc 0.00000 0.31985 0.36030 1.00000
  Tc3 Tc 0.50000 0.50000 0.00000 1.00000
  Tc4 Tc 0.00000 0.68015 0.63970 1.00000
  Tc5 Tc 0.50000 0.86529 0.26942 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Get direct link