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Sr2Th5Pd2

Alexandria ALEX

Alex-ID: agm012059935 · Space group: P2/m (#10)

Basic Information

Formula
Sr2Th5Pd2
Alex-ID
agm012059935
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
280.38
ų
Cell a
3.6931
Å
Cell b
8.9207
Å
Cell c
9.8849
Å
α angle
59.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Th5Pd2
Sr
2.00 · 22.2%
Th
5.00 · 55.6%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2800
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-51.3935
eV
Raw total energy
-51.3935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
10.8304
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_90_spg65

Decomposition

Th2Pd Sr6Pd Th

Computed at

2024-07-13 18:04:49.682628

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: agm012059935).

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 agm012059935
data_agm012059935
_cell_length_a     3.69312
_cell_length_b     8.92075
_cell_length_c     9.88489
_cell_angle_alpha  59.42543
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.38448
_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
  Sr1 Sr 0.50000 0.39291 0.90326 1.00000
  Sr2 Sr 0.50000 0.60709 0.09674 1.00000
  Th1 Th 0.50000 0.76938 0.37649 1.00000
  Th2 Th 0.50000 0.23062 0.62351 1.00000
  Th3 Th 0.00000 0.85409 0.68681 1.00000
  Th4 Th 0.00000 0.14591 0.31319 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.52015 0.63033 1.00000
  Pd2 Pd 0.00000 0.47985 0.36967 1.00000
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