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Sm3MgPd3

Alexandria ALEX

Alex-ID: agm003545586 · Space group: C2/m (#12)

Basic Information

Formula
Sm3MgPd3
Alex-ID
agm003545586
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.39
ų
Cell a
6.9221
Å
Cell b
6.9221
Å
Cell c
7.1432
Å
α angle
91.60
°
β angle
91.60
°
γ angle
99.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3MgPd3
Sm
6.00 · 42.9%
Mg
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1616
eV/atom
Formation energy
-0.6086
eV/atom
Corrected total energy
-71.2084
eV
Raw total energy
-71.2084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
10.0621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

SmMgPd SmPd

Computed at

2022-04-03 03:07:07.020737

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: agm003545586).

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 agm003545586
data_agm003545586
_cell_length_a     6.92207
_cell_length_b     6.92207
_cell_length_c     7.14321
_cell_angle_alpha  91.59521
_cell_angle_beta   91.59521
_cell_angle_gamma  99.36670
_cell_volume       337.39143
_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 0.64713 0.64713 0.36272 1.00000
  Sm2 Sm 0.17038 0.82962 0.50000 1.00000
  Sm3 Sm 0.82962 0.17038 0.50000 1.00000
  Sm4 Sm 0.25379 0.74621 0.00000 1.00000
  Sm5 Sm 0.74621 0.25379 0.00000 1.00000
  Sm6 Sm 0.35287 0.35287 0.63728 1.00000
  Mg1 Mg 0.74220 0.74220 0.86541 1.00000
  Mg2 Mg 0.25780 0.25780 0.13459 1.00000
  Pd1 Pd 0.93098 0.93098 0.18102 1.00000
  Pd2 Pd 0.96712 0.50869 0.71426 1.00000
  Pd3 Pd 0.50869 0.96712 0.71426 1.00000
  Pd4 Pd 0.03288 0.49131 0.28574 1.00000
  Pd5 Pd 0.49131 0.03288 0.28574 1.00000
  Pd6 Pd 0.06902 0.06902 0.81898 1.00000
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