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SmY3Zn2

Alexandria ALEX

Alex-ID: agm012720135 · Space group: C2/m (#12)

Basic Information

Formula
SmY3Zn2
Alex-ID
agm012720135
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.22
ų
Cell a
3.7160
Å
Cell b
8.9502
Å
Cell c
10.7709
Å
α angle
71.00
°
β angle
80.05
°
γ angle
78.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3Zn2
Sm
2.00 · 16.7%
Y
6.00 · 50.0%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.1503
eV/atom
Corrected total energy
-55.1421
eV
Raw total energy
-55.1421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
15.3061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1850_spg12

Decomposition

Y2Zn YZn Sm

Computed at

2025-04-14 15:11:51

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: agm012720135).

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 agm012720135
data_agm012720135
_cell_length_a     3.71599
_cell_length_b     8.95018
_cell_length_c     10.77091
_cell_angle_alpha  70.99773
_cell_angle_beta   80.04608
_cell_angle_gamma  78.06177
_cell_volume       329.21762
_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 0.86135 0.55001 0.72867 1.00000
  Sm2 Sm 0.13865 0.44999 0.27133 1.00000
  Y1 Y 0.13857 0.95063 0.77139 1.00000
  Y2 Y 0.86143 0.04937 0.22861 1.00000
  Y3 Y 0.43237 0.20846 0.92615 1.00000
  Y4 Y 0.56763 0.79154 0.07385 1.00000
  Y5 Y 0.56892 0.28654 0.57616 1.00000
  Y6 Y 0.43108 0.71346 0.42384 1.00000
  Zn1 Zn 0.22393 0.60486 0.94784 1.00000
  Zn2 Zn 0.77607 0.39514 0.05216 1.00000
  Zn3 Zn 0.77311 0.89975 0.55348 1.00000
  Zn4 Zn 0.22689 0.10025 0.44652 1.00000
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