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Sm2GaPd6

Alexandria ALEX

Alex-ID: agm005752953 · Space group: C2/m (#12)

Basic Information

Formula
Sm2GaPd6
Alex-ID
agm005752953
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.26
ų
Cell a
5.7490
Å
Cell b
5.7147
Å
Cell c
6.1100
Å
α angle
77.84
°
β angle
90.00
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2GaPd6
Sm
2.00 · 22.2%
Ga
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.7948
eV/atom
Corrected total energy
-50.7865
eV
Raw total energy
-50.7865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Sm4GaPd12 Sm(Ga2Pd3)2 SmGaPd2

Computed at

2023-07-07 05:45:52.926021

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: agm005752953).

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 agm005752953
data_agm005752953
_cell_length_a     5.74895
_cell_length_b     5.71471
_cell_length_c     6.10996
_cell_angle_alpha  77.83514
_cell_angle_beta   90.00000
_cell_angle_gamma  120.19839
_cell_volume       168.25673
_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 0.64320 0.28641 0.16299 1.00000
  Sm2 Sm 0.35680 0.71359 0.83701 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.87129 0.26298 0.68625 1.00000
  Pd2 Pd 0.87469 0.74938 0.69573 1.00000
  Pd3 Pd 0.39169 0.26298 0.68625 1.00000
  Pd4 Pd 0.12871 0.73702 0.31375 1.00000
  Pd5 Pd 0.12531 0.25062 0.30427 1.00000
  Pd6 Pd 0.60831 0.73702 0.31375 1.00000
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