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Sm(ErZn3)2

Alexandria ALEX

Alex-ID: agm017192747 · Space group: R-3m (#166)

Basic Information

Formula
Sm(ErZn3)2
Alex-ID
agm017192747
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.05
ų
Cell a
5.6936
Å
Cell b
5.6936
Å
Cell c
5.6936
Å
α angle
85.66
°
β angle
85.66
°
γ angle
85.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(ErZn3)2
Sm
1.00 · 11.1%
Er
2.00 · 22.2%
Zn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.3662
eV/atom
Corrected total energy
-24.8148
eV
Raw total energy
-24.8148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3936_spg12

Decomposition

SmZn2 ErZn2

Computed at

2025-03-07 22:20:14

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: agm017192747).

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 agm017192747
data_agm017192747
_cell_length_a     5.69356
_cell_length_b     5.69356
_cell_length_c     5.69356
_cell_angle_alpha  85.66019
_cell_angle_beta   85.66019
_cell_angle_gamma  85.66019
_cell_volume       183.05445
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66543 0.66543 0.66543 1.00000
  Er2 Er 0.33457 0.33457 0.33457 1.00000
  Zn1 Zn 0.50000 0.16793 0.83207 1.00000
  Zn2 Zn 0.16793 0.83207 0.50000 1.00000
  Zn3 Zn 0.50000 0.83207 0.16793 1.00000
  Zn4 Zn 0.16793 0.50000 0.83207 1.00000
  Zn5 Zn 0.83207 0.16793 0.50000 1.00000
  Zn6 Zn 0.83207 0.50000 0.16793 1.00000
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