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HEAS Data Platform · Materials Science Database

Th8NiPd3

Alexandria ALEX

Alex-ID: agm016597161 · Space group: C2 (#5)

Basic Information

Formula
Th8NiPd3
Alex-ID
agm016597161
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
315.32
ų
Cell a
5.9548
Å
Cell b
5.9546
Å
Cell c
9.3939
Å
α angle
80.53
°
β angle
80.52
°
γ angle
75.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8NiPd3
Th
8.00 · 66.7%
Ni
1.00 · 8.3%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.4372
eV/atom
Corrected total energy
-85.9883
eV
Raw total energy
-85.9883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
13.2194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_97_spg21

Decomposition

Th2Pd Th7Ni3 ThPd

Computed at

2024-11-02 04:31:56.671131

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: agm016597161).

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 agm016597161
data_agm016597161
_cell_length_a     5.95480
_cell_length_b     5.95463
_cell_length_c     9.39391
_cell_angle_alpha  80.52984
_cell_angle_beta   80.52194
_cell_angle_gamma  75.42690
_cell_volume       315.32276
_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 0.20412 0.20887 0.45681 1.00000
  Th2 Th 0.28681 0.29885 0.04477 1.00000
  Th3 Th 0.62268 0.29090 0.70135 1.00000
  Th4 Th 0.70927 0.37728 0.29864 1.00000
  Th5 Th 0.13214 0.78185 0.21147 1.00000
  Th6 Th 0.21797 0.86800 0.78855 1.00000
  Th7 Th 0.70087 0.71300 0.95529 1.00000
  Th8 Th 0.79113 0.79600 0.54321 1.00000
  Ni1 Ni 0.33483 0.66538 0.50001 1.00000
  Pd1 Pd 0.58242 0.91516 0.25190 1.00000
  Pd2 Pd 0.83293 0.16689 0.99995 1.00000
  Pd3 Pd 0.08485 0.41782 0.74806 1.00000
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