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SmScPd

Alexandria ALEX

Alex-ID: agm005661689 · Space group: P-62m (#189)

Basic Information

Formula
SmScPd
Alex-ID
agm005661689
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
429.58
ų
Cell a
7.2000
Å
Cell b
8.6442
Å
Cell c
8.6442
Å
α angle
67.23
°
β angle
65.39
°
γ angle
65.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmScPd
Sm
6.00 · 33.3%
Sc
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.5820
eV/atom
Corrected total energy
-107.9632
eV
Raw total energy
-107.9632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
22.6558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

SmScPd

Computed at

2023-06-18 10:30:19.269712

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: agm005661689).

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 agm005661689
data_agm005661689
_cell_length_a     7.20004
_cell_length_b     8.64415
_cell_length_c     8.64415
_cell_angle_alpha  67.23052
_cell_angle_beta   65.38816
_cell_angle_gamma  65.38817
_cell_volume       429.58144
_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 0.15938 0.04689 0.54688 1.00000
  Sm2 Sm 0.75315 0.95312 0.45311 1.00000
  Sm3 Sm 0.34731 0.75006 0.25006 1.00000
  Sm4 Sm 0.34743 0.24994 0.74994 1.00000
  Sm5 Sm 0.75330 0.45305 0.95305 1.00000
  Sm6 Sm 0.15940 0.54695 0.04695 1.00000
  Sc1 Sc 0.01175 0.00000 1.00000 1.00000
  Sc2 Sc 0.01175 0.50000 0.50000 1.00000
  Sc3 Sc 0.75341 0.37077 0.37058 1.00000
  Sc4 Sc 0.49476 0.62923 0.62942 1.00000
  Sc5 Sc 0.49476 0.12942 0.12923 1.00000
  Sc6 Sc 0.75341 0.87058 0.87077 1.00000
  Pd1 Pd 0.75332 0.24994 0.74994 1.00000
  Pd2 Pd 0.75320 0.75006 0.25006 1.00000
  Pd3 Pd 0.08674 0.16663 0.16654 1.00000
  Pd4 Pd 0.41991 0.83337 0.83346 1.00000
  Pd5 Pd 0.41991 0.33346 0.33337 1.00000
  Pd6 Pd 0.08674 0.66654 0.66663 1.00000
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