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SmErPd4

Alexandria ALEX

Alex-ID: agm077709028 · Space group: Cmcm (#63)

Basic Information

Formula
SmErPd4
Alex-ID
agm077709028
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
237.50
ų
Cell a
10.0497
Å
Cell b
10.0497
Å
Cell c
5.7544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmErPd4
Sm
2.00 · 16.7%
Er
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.8871
eV/atom
Corrected total energy
-70.7611
eV
Raw total energy
-70.7611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1826
eV
DOS at Fermi level
3.6240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

Sm10Pd21 ErPd2 Sm3Pd5

Computed at

2025-01-10 01:14:49

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: agm077709028).

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 agm077709028
data_agm077709028
_cell_length_a     10.04975
_cell_length_b     10.04975
_cell_length_c     5.75443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.87973
_cell_volume       237.50223
_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 0.22291 0.77709 0.25000 1.00000
  Sm2 Sm 0.77709 0.22291 0.75000 1.00000
  Er1 Er 0.07595 0.92405 0.75000 1.00000
  Er2 Er 0.92405 0.07595 0.25000 1.00000
  Pd1 Pd 0.35455 0.64545 0.50775 1.00000
  Pd2 Pd 0.64545 0.35455 0.49225 1.00000
  Pd3 Pd 0.64545 0.35455 0.00775 1.00000
  Pd4 Pd 0.35455 0.64545 0.99225 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
  Pd7 Pd 0.07199 0.92801 0.25000 1.00000
  Pd8 Pd 0.92801 0.07199 0.75000 1.00000
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