Navigation

HEAS Data Platform · Materials Science Database

SmYZn4

Alexandria ALEX

Alex-ID: agm013781409 · Space group: Cmcm (#63)

Basic Information

Formula
SmYZn4
Alex-ID
agm013781409
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
251.23
ų
Cell a
8.5228
Å
Cell b
8.5228
Å
Cell c
4.4919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYZn4
Sm
2.00 · 16.7%
Y
2.00 · 16.7%
Zn
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.3743
eV/atom
Corrected total energy
-37.0907
eV
Raw total energy
-37.0907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
10.6573
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_536_spg2

Decomposition

SmZn2 YZn2

Computed at

2025-01-01 12:33:17

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: agm013781409).

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 agm013781409
data_agm013781409
_cell_length_a     8.52283
_cell_length_b     8.52283
_cell_length_c     4.49187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.64838
_cell_volume       251.22963
_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 0.88178 0.11822 0.25000 1.00000
  Sm2 Sm 0.11822 0.88178 0.75000 1.00000
  Y1 Y 0.36759 0.63241 0.25000 1.00000
  Y2 Y 0.63241 0.36759 0.75000 1.00000
  Zn1 Zn 0.23959 0.32205 0.75000 1.00000
  Zn2 Zn 0.04632 0.46275 0.75000 1.00000
  Zn3 Zn 0.32205 0.23959 0.25000 1.00000
  Zn4 Zn 0.46275 0.04632 0.25000 1.00000
  Zn5 Zn 0.76041 0.67795 0.25000 1.00000
  Zn6 Zn 0.67795 0.76041 0.75000 1.00000
  Zn7 Zn 0.95368 0.53725 0.25000 1.00000
  Zn8 Zn 0.53725 0.95368 0.75000 1.00000
Get direct link