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Sr2SmZn3

Alexandria ALEX

Alex-ID: agm034036686 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr2SmZn3
Alex-ID
agm034036686
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
165.97
ų
Cell a
3.7875
Å
Cell b
3.7875
Å
Cell c
11.5701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SmZn3
Sr
2.00 · 33.3%
Sm
1.00 · 16.7%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.2167
eV/atom
Corrected total energy
-13.2371
eV
Raw total energy
-13.2371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8720
Total magnetisation
0.0919
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

SrSmZn4 SmZn2 Sr

Computed at

2025-04-13 18:10:08

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: agm034036686).

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 agm034036686
data_agm034036686
_cell_length_a     3.78745
_cell_length_b     3.78745
_cell_length_c     11.57012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.97101
_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
  Sr1 Sr 0.00000 0.00000 0.82602 1.00000
  Sr2 Sr 0.00000 0.00000 0.17398 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.64219 1.00000
  Zn3 Zn 0.50000 0.50000 0.35781 1.00000
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