Navigation

HEAS Data Platform · Materials Science Database

SmAlZn3

Alexandria ALEX

Alex-ID: agm005808348 · Space group: I4mm (#107)

Basic Information

Formula
SmAlZn3
Alex-ID
agm005808348
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
95.25
ų
Cell a
4.2786
Å
Cell b
4.2796
Å
Cell c
6.0000
Å
α angle
69.40
°
β angle
69.40
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAlZn3
Sm
1.00 · 20.0%
Al
1.00 · 20.0%
Zn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.3453
eV/atom
Corrected total energy
-14.0304
eV
Raw total energy
-14.0304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
2.4470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Sm13Zn58 Sm(AlZn)2 SmZn3

Computed at

2023-07-07 13:06:50.225585

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: agm005808348).

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 agm005808348
data_agm005808348
_cell_length_a     4.27860
_cell_length_b     4.27961
_cell_length_c     5.99999
_cell_angle_alpha  69.39905
_cell_angle_beta   69.39513
_cell_angle_gamma  90.17340
_cell_volume       95.24581
_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 0.40194 0.20541 0.90268 1.00000
  Al1 Al 0.01859 0.82196 0.66839 1.00000
  Zn1 Zn 0.65206 0.95707 0.39959 1.00000
  Zn2 Zn 0.15337 0.45531 0.39970 1.00000
  Zn3 Zn 0.78180 0.58543 0.14077 1.00000
Get direct link