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Pa6Tc5Ru

Alexandria ALEX

Alex-ID: agm006136378 · Space group: P2/m (#10)

Basic Information

Formula
Pa6Tc5Ru
Alex-ID
agm006136378
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
247.23
ų
Cell a
4.1083
Å
Cell b
7.3397
Å
Cell c
8.4885
Å
α angle
90.00
°
β angle
105.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6Tc5Ru
Ru
1.00 · 8.3%
Pa
6.00 · 50.0%
Tc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.2385
eV/atom
Corrected total energy
-120.9603
eV
Raw total energy
-120.9603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PaTc PaRu

Computed at

2023-09-10 19:54:32.904163

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: agm006136378).

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 agm006136378
data_agm006136378
_cell_length_a     4.10832
_cell_length_b     7.33970
_cell_length_c     8.48848
_cell_angle_alpha  90.00146
_cell_angle_beta   105.00923
_cell_angle_gamma  89.99946
_cell_volume       247.22785
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.79605 0.75540 0.65580 1.00000
  Pa2 Pa 0.79606 0.24460 0.65580 1.00000
  Pa3 Pa 0.49999 0.25581 1.00000 1.00000
  Pa4 Pa 0.50001 0.74419 0.00000 1.00000
  Pa5 Pa 0.20394 0.75540 0.34420 1.00000
  Pa6 Pa 0.20395 0.24460 0.34420 1.00000
  Tc1 Tc 0.76363 0.50000 0.33138 1.00000
  Tc2 Tc 0.38052 0.99999 0.71293 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.61948 0.00001 0.28707 1.00000
  Tc5 Tc 0.23637 0.50000 0.66862 1.00000
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