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Sm2Th2Pd5

Alexandria ALEX

Alex-ID: agm009980205 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2Th2Pd5
Alex-ID
agm009980205
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.52
ų
Cell a
5.7585
Å
Cell b
5.7585
Å
Cell c
10.8350
Å
α angle
65.70
°
β angle
65.70
°
γ angle
40.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Th2Pd5
Sm
2.00 · 22.2%
Th
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.8358
eV/atom
Corrected total energy
-57.7779
eV
Raw total energy
-57.7779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
5.5197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_236_spg12

Decomposition

Th3Pd5 Sm3ThPd4 SmPd

Computed at

2024-10-25 21:32:45.941894

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: agm009980205).

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 agm009980205
data_agm009980205
_cell_length_a     5.75847
_cell_length_b     5.75847
_cell_length_c     10.83495
_cell_angle_alpha  65.69901
_cell_angle_beta   65.69901
_cell_angle_gamma  40.21558
_cell_volume       208.51621
_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
  Sm1 Sm 0.90695 0.90695 0.88786 1.00000
  Sm2 Sm 0.09305 0.09305 0.11214 1.00000
  Th1 Th 0.27966 0.27966 0.64770 1.00000
  Th2 Th 0.72034 0.72034 0.35230 1.00000
  Pd1 Pd 0.36464 0.36464 0.12026 1.00000
  Pd2 Pd 0.63536 0.63536 0.87974 1.00000
  Pd3 Pd 0.43830 0.43830 0.34217 1.00000
  Pd4 Pd 0.56170 0.56170 0.65783 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
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