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SmY(ErZn)2

Alexandria ALEX

Alex-ID: agm060052477 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
SmY(ErZn)2
Alex-ID
agm060052477
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
309.31
ų
Cell a
5.0417
Å
Cell b
6.7502
Å
Cell c
9.0887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY(ErZn)2
Sm
2.00 · 16.7%
Y
2.00 · 16.7%
Er
4.00 · 33.3%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.2297
eV/atom
Corrected total energy
-48.4944
eV
Raw total energy
-48.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
6.4293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

YErZn2 Er2Zn YErZn Sm

Computed at

2025-03-02 06:05:17

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: agm060052477).

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 agm060052477
data_agm060052477
_cell_length_a     5.04170
_cell_length_b     6.75020
_cell_length_c     9.08867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.31029
_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 0.17608 0.82381 1.00000
  Sm2 Sm 0.50000 0.67608 0.17619 1.00000
  Y1 Y 0.00000 0.99480 0.05545 1.00000
  Y2 Y 0.00000 0.49480 0.94455 1.00000
  Er1 Er 0.50000 0.02449 0.44431 1.00000
  Er2 Er 0.00000 0.33716 0.32951 1.00000
  Er3 Er 0.50000 0.52449 0.55569 1.00000
  Er4 Er 0.00000 0.83716 0.67049 1.00000
  Zn1 Zn 0.00000 0.28103 0.64742 1.00000
  Zn2 Zn 0.50000 0.23185 0.15404 1.00000
  Zn3 Zn 0.00000 0.78103 0.35258 1.00000
  Zn4 Zn 0.50000 0.73185 0.84596 1.00000
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