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Sm2Al2HgPd5

Alexandria ALEX

Alex-ID: agm005143702 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sm2Al2HgPd5
Alex-ID
agm005143702
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
381.06
ų
Cell a
3.7111
Å
Cell b
10.1331
Å
Cell c
10.1331
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Al2HgPd5
Sm
4.00 · 20.0%
Al
4.00 · 20.0%
Hg
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1699
eV/atom
Formation energy
-0.6671
eV/atom
Corrected total energy
-99.8694
eV
Raw total energy
-99.8694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

SmAlPd2 SmAl2Pd5 SmHgPd AlPd

Computed at

2022-07-14 09:16:45.972743

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: agm005143702).

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 agm005143702
data_agm005143702
_cell_length_a     3.71112
_cell_length_b     10.13315
_cell_length_c     10.13315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.06080
_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 0.00000 0.68043 0.18043 1.00000
  Sm2 Sm 0.00000 0.31957 0.81957 1.00000
  Sm3 Sm 0.00000 0.18043 0.31957 1.00000
  Sm4 Sm 0.00000 0.81957 0.68043 1.00000
  Al1 Al 0.00000 0.11662 0.61662 1.00000
  Al2 Al 0.00000 0.88338 0.38338 1.00000
  Al3 Al 0.00000 0.61662 0.88338 1.00000
  Al4 Al 0.00000 0.38338 0.11662 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.21663 0.06458 1.00000
  Pd2 Pd 0.50000 0.78337 0.93542 1.00000
  Pd3 Pd 0.50000 0.06458 0.78337 1.00000
  Pd4 Pd 0.50000 0.71663 0.43542 1.00000
  Pd5 Pd 0.50000 0.93542 0.21663 1.00000
  Pd6 Pd 0.50000 0.28337 0.56458 1.00000
  Pd7 Pd 0.50000 0.56458 0.71663 1.00000
  Pd8 Pd 0.50000 0.43542 0.28337 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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