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Th4Fe2Pd

Alexandria ALEX

Alex-ID: agm005995026 · Space group: Cc (#9)

Basic Information

Formula
Th4Fe2Pd
Alex-ID
agm005995026
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
330.42
ų
Cell a
7.0700
Å
Cell b
6.8942
Å
Cell c
8.2078
Å
α angle
107.66
°
β angle
108.48
°
γ angle
105.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Fe2Pd
Pd
2.00 · 14.3%
Fe
4.00 · 28.6%
Th
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.2357
eV/atom
Corrected total energy
-106.9158
eV
Raw total energy
-106.9158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
13.6333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Th2Fe7 Th2FePd Th7Fe3

Computed at

2023-09-18 13:51:41

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: agm005995026).

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 agm005995026
data_agm005995026
_cell_length_a     7.06998
_cell_length_b     6.89420
_cell_length_c     8.20780
_cell_angle_alpha  107.65890
_cell_angle_beta   108.47804
_cell_angle_gamma  105.71093
_cell_volume       330.41839
_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
  Pd1 Pd 0.72551 0.32108 0.51791 1.00000
  Pd2 Pd 0.95764 0.05313 0.98214 1.00000
  Fe1 Fe 0.23818 0.59774 0.07651 1.00000
  Fe2 Fe 0.55694 0.11630 0.94001 1.00000
  Fe3 Fe 0.91162 0.77119 0.42336 1.00000
  Fe4 Fe 0.36682 0.42631 0.55997 1.00000
  Th1 Th 0.17481 0.76363 0.79695 1.00000
  Th2 Th 0.72610 0.45198 0.88143 1.00000
  Th3 Th 0.02491 0.43939 0.30097 1.00000
  Th4 Th 0.59474 0.82056 0.61862 1.00000
  Th5 Th 0.21541 0.97169 0.30982 1.00000
  Th6 Th 0.65560 0.91191 0.19021 1.00000
  Th7 Th 0.12780 0.21668 0.70305 1.00000
  Th8 Th 0.47392 0.38842 0.19903 1.00000
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