Navigation

HEAS Data Platform · Materials Science Database

Pa6Tc3Ni

Alexandria ALEX

Alex-ID: agm003580271 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pa6Tc3Ni
Alex-ID
agm003580271
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
447.84
ų
Cell a
6.8613
Å
Cell b
6.9830
Å
Cell c
9.3565
Å
α angle
90.00
°
β angle
92.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6Tc3Ni
Pa
12.00 · 60.0%
Tc
6.00 · 30.0%
Ni
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
-0.0429
eV/atom
Corrected total energy
-188.6051
eV
Raw total energy
-188.6051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.9017
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C6_419_spg14

Decomposition

Pa3Tc PaTc PaNi

Computed at

2022-03-30 08:51:01.981751

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: agm003580271).

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 agm003580271
data_agm003580271
_cell_length_a     6.86133
_cell_length_b     6.98299
_cell_length_c     9.35654
_cell_angle_alpha  90.00000
_cell_angle_beta   92.58461
_cell_angle_gamma  90.00000
_cell_volume       447.84039
_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 0.63373 0.14937 0.94835 1.00000
  Pa2 Pa 0.66409 0.17024 0.58775 1.00000
  Pa3 Pa 0.71828 0.46855 0.25489 1.00000
  Pa4 Pa 0.28172 0.53145 0.74511 1.00000
  Pa5 Pa 0.33591 0.82976 0.41225 1.00000
  Pa6 Pa 0.36627 0.85063 0.05165 1.00000
  Pa7 Pa 0.13373 0.35063 0.44835 1.00000
  Pa8 Pa 0.16409 0.32976 0.08775 1.00000
  Pa9 Pa 0.21828 0.03145 0.75489 1.00000
  Pa10 Pa 0.78172 0.96855 0.24511 1.00000
  Pa11 Pa 0.83591 0.67024 0.91225 1.00000
  Pa12 Pa 0.86627 0.64937 0.55165 1.00000
  Tc1 Tc 0.53290 0.82316 0.70426 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.46710 0.17684 0.29574 1.00000
  Tc4 Tc 0.03290 0.67684 0.20426 1.00000
  Tc5 Tc 0.00000 0.00000 0.50000 1.00000
  Tc6 Tc 0.96710 0.32316 0.79574 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
Get direct link