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Cs2Th4Pd

Alexandria ALEX

Alex-ID: agm012553789 · Space group: P-1 (#2)

Basic Information

Formula
Cs2Th4Pd
Alex-ID
agm012553789
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
324.25
ų
Cell a
3.6670
Å
Cell b
6.2575
Å
Cell c
16.0863
Å
α angle
74.43
°
β angle
78.64
°
γ angle
107.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Th4Pd
Cs
2.00 · 28.6%
Th
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.4282
eV/atom
Formation energy
0.2125
eV/atom
Corrected total energy
-35.1080
eV
Raw total energy
-35.1080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
10.2829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1756_spg69

Decomposition

Th2Pd Cs Th

Computed at

2024-06-24 11:24:47.371225

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: agm012553789).

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 agm012553789
data_agm012553789
_cell_length_a     3.66699
_cell_length_b     6.25752
_cell_length_c     16.08629
_cell_angle_alpha  74.42774
_cell_angle_beta   78.64102
_cell_angle_gamma  107.09473
_cell_volume       324.24862
_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
  Cs1 Cs 0.62034 0.61615 0.64039 1.00000
  Cs2 Cs 0.37966 0.38385 0.35961 1.00000
  Th1 Th 0.60606 0.95172 0.84948 1.00000
  Th2 Th 0.39394 0.04828 0.15052 1.00000
  Th3 Th 0.20681 0.56287 0.08843 1.00000
  Th4 Th 0.79319 0.43713 0.91157 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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