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HEAS Data Platform · Materials Science Database

Th2PaNi6

Alexandria ALEX

Alex-ID: agm003504239 · Space group: Immm (#71)

Basic Information

Formula
Th2PaNi6
Alex-ID
agm003504239
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
161.48
ų
Cell a
3.5059
Å
Cell b
7.7282
Å
Cell c
7.7282
Å
α angle
52.86
°
β angle
76.89
°
γ angle
76.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2PaNi6
Th
2.00 · 22.2%
Pa
1.00 · 11.1%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2189
eV/atom
Formation energy
-0.2307
eV/atom
Corrected total energy
-61.1231
eV
Raw total energy
-61.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

Th3Ni5 PaNi2 Pa2Ni7

Computed at

2022-03-01 10:30:00.641557

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: agm003504239).

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 agm003504239
data_agm003504239
_cell_length_a     3.50587
_cell_length_b     7.72820
_cell_length_c     7.72820
_cell_angle_alpha  52.86155
_cell_angle_beta   76.88991
_cell_angle_gamma  76.88991
_cell_volume       161.47639
_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
  Th1 Th 0.35556 0.14444 0.14444 1.00000
  Th2 Th 0.64444 0.85556 0.85556 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.17323 0.51121 0.14234 1.00000
  Ni2 Ni 0.82677 0.48879 0.85766 1.00000
  Ni3 Ni 0.82677 0.85766 0.48879 1.00000
  Ni4 Ni 0.00000 0.20379 0.79621 1.00000
  Ni5 Ni 0.00000 0.79621 0.20379 1.00000
  Ni6 Ni 0.17323 0.14234 0.51121 1.00000
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