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Sm2Er2ScPd2

Alexandria ALEX

Alex-ID: agm024332959 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Er2ScPd2
Alex-ID
agm024332959
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.84
ų
Cell a
6.4844
Å
Cell b
6.4844
Å
Cell c
8.8436
Å
α angle
63.72
°
β angle
116.28
°
γ angle
147.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er2ScPd2
Sm
2.00 · 28.6%
Er
2.00 · 28.6%
Sc
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.5190
eV/atom
Corrected total energy
-38.9230
eV
Raw total energy
-38.9230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9315
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

ErPd Sc2Pd Sm SmErSc6

Computed at

2025-04-19 04:21:05

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: agm024332959).

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 agm024332959
data_agm024332959
_cell_length_a     6.48444
_cell_length_b     6.48444
_cell_length_c     8.84364
_cell_angle_alpha  63.71524
_cell_angle_beta   116.28476
_cell_angle_gamma  147.16877
_cell_volume       178.83890
_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 0.65147 0.34853 0.31706 1.00000
  Sm2 Sm 0.34853 0.65147 0.68294 1.00000
  Er1 Er 0.11526 0.88474 0.94102 1.00000
  Er2 Er 0.88474 0.11526 0.05898 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.66084 0.33916 0.72711 1.00000
  Pd2 Pd 0.33916 0.66084 0.27289 1.00000
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