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Th(GePd3)4

Alexandria ALEX

Alex-ID: agm003589181 · Space group: Im-3 (#204)

Basic Information

Formula
Th(GePd3)4
Alex-ID
agm003589181
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
312.34
ų
Cell a
7.4032
Å
Cell b
7.4032
Å
Cell c
7.4032
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(GePd3)4
Th
1.00 · 5.9%
Ge
4.00 · 23.5%
Pd
12.00 · 70.6%

Energy & Stability

Energy above hull
0.3095
eV/atom
Formation energy
-0.2981
eV/atom
Corrected total energy
-93.2733
eV
Raw total energy
-93.2733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

ThPd4 GePd2

Computed at

2022-04-04 00:58:30.888422

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: agm003589181).

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 agm003589181
data_agm003589181
_cell_length_a     7.40316
_cell_length_b     7.40316
_cell_length_c     7.40316
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       312.34141
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.50000 0.50000 1.00000
  Ge4 Ge 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.84059 0.34198 0.18257 1.00000
  Pd2 Pd 0.34198 0.50139 0.15941 1.00000
  Pd3 Pd 0.81743 0.15941 0.65802 1.00000
  Pd4 Pd 0.34198 0.18257 0.84059 1.00000
  Pd5 Pd 0.18257 0.84059 0.34198 1.00000
  Pd6 Pd 0.65802 0.49861 0.84059 1.00000
  Pd7 Pd 0.50139 0.15941 0.34198 1.00000
  Pd8 Pd 0.49861 0.84059 0.65802 1.00000
  Pd9 Pd 0.65802 0.81743 0.15941 1.00000
  Pd10 Pd 0.84059 0.65802 0.49861 1.00000
  Pd11 Pd 0.15941 0.34198 0.50139 1.00000
  Pd12 Pd 0.15941 0.65802 0.81743 1.00000
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