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Sm2GaGePd6

Alexandria ALEX

Alex-ID: agm004921901 · Space group: R-3m (#166)

Basic Information

Formula
Sm2GaGePd6
Alex-ID
agm004921901
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.05
ų
Cell a
5.6835
Å
Cell b
8.1959
Å
Cell c
8.1946
Å
α angle
40.57
°
β angle
69.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2GaGePd6
Sm
2.00 · 20.0%
Ga
1.00 · 10.0%
Ge
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2051
eV/atom
Formation energy
-0.6299
eV/atom
Corrected total energy
-54.5493
eV
Raw total energy
-54.5493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

SmGePd2 Sm8GePd24 Sm(Ga2Pd3)2 SmGe2Pd3

Computed at

2023-01-11 08:27:14.068709

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: agm004921901).

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 agm004921901
data_agm004921901
_cell_length_a     5.68348
_cell_length_b     8.19591
_cell_length_c     8.19457
_cell_angle_alpha  40.57378
_cell_angle_beta   69.71184
_cell_angle_gamma  90.00114
_cell_volume       210.05169
_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 0.20750 0.79269 0.58489 1.00000
  Sm2 Sm 0.79250 0.20731 0.41511 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.24855 0.75099 0.00556 1.00000
  Pd2 Pd 0.74605 0.75089 0.00554 1.00000
  Pd3 Pd 0.24871 0.25343 0.50282 1.00000
  Pd4 Pd 0.75145 0.24901 0.99444 1.00000
  Pd5 Pd 0.25395 0.24911 0.99446 1.00000
  Pd6 Pd 0.75129 0.74657 0.49718 1.00000
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