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Th(GaPd4)2

Alexandria ALEX

Alex-ID: agm003530833 · Space group: C2/m (#12)

Basic Information

Formula
Th(GaPd4)2
Alex-ID
agm003530833
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.93
ų
Cell a
4.1852
Å
Cell b
6.7030
Å
Cell c
7.4461
Å
α angle
113.12
°
β angle
106.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(GaPd4)2
Th
1.00 · 9.1%
Ga
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.6374
eV/atom
Corrected total energy
-62.0347
eV
Raw total energy
-62.0347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1038
eV
DOS at Fermi level
4.4762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

ThPd4 GaPd2

Computed at

2022-03-15 07:22:26.504533

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: agm003530833).

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 agm003530833
data_agm003530833
_cell_length_a     4.18520
_cell_length_b     6.70304
_cell_length_c     7.44613
_cell_angle_alpha  113.11898
_cell_angle_beta   106.32178
_cell_angle_gamma  90.00000
_cell_volume       182.92583
_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 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.79321 0.33234 0.58642 1.00000
  Ga2 Ga 0.20679 0.66766 0.41358 1.00000
  Pd1 Pd 0.39580 0.52579 0.79160 1.00000
  Pd2 Pd 0.68105 0.93149 0.36209 1.00000
  Pd3 Pd 0.83476 0.75002 0.66951 1.00000
  Pd4 Pd 0.96224 0.27231 0.92447 1.00000
  Pd5 Pd 0.16524 0.24998 0.33049 1.00000
  Pd6 Pd 0.31895 0.06851 0.63791 1.00000
  Pd7 Pd 0.60420 0.47421 0.20840 1.00000
  Pd8 Pd 0.03777 0.72769 0.07553 1.00000
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