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Sm4YEr

Alexandria ALEX

Alex-ID: agm021998592 · Space group: Cmcm (#63)

Basic Information

Formula
Sm4YEr
Alex-ID
agm021998592
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
394.98
ų
Cell a
9.5559
Å
Cell b
9.5559
Å
Cell c
11.6830
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4YEr
Sm
8.00 · 66.7%
Y
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-59.8327
eV
Raw total energy
-59.8327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
15.5266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_775_spg63

Decomposition

Sm2Y Sm SmEr2

Computed at

2024-12-09 22:18:52

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: agm021998592).

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 agm021998592
data_agm021998592
_cell_length_a     9.55589
_cell_length_b     9.55589
_cell_length_c     11.68302
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.26973
_cell_volume       394.98273
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.83350 0.16650 0.99885 1.00000
  Sm4 Sm 0.16650 0.83350 0.00115 1.00000
  Sm5 Sm 0.16650 0.83350 0.49885 1.00000
  Sm6 Sm 0.83350 0.16650 0.50115 1.00000
  Sm7 Sm 0.38960 0.61040 0.25000 1.00000
  Sm8 Sm 0.61040 0.38960 0.75000 1.00000
  Y1 Y 0.72129 0.27871 0.25000 1.00000
  Y2 Y 0.27871 0.72129 0.75000 1.00000
  Er1 Er 0.05619 0.94381 0.25000 1.00000
  Er2 Er 0.94381 0.05619 0.75000 1.00000
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