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Sm(MgZn)2

Alexandria ALEX

Alex-ID: agm034740024 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm(MgZn)2
Alex-ID
agm034740024
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.76
ų
Cell a
6.7940
Å
Cell b
6.7940
Å
Cell c
6.7940
Å
α angle
143.60
°
β angle
143.60
°
γ angle
52.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(MgZn)2
Sm
1.00 · 20.0%
Mg
2.00 · 40.0%
Zn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.2186
eV/atom
Corrected total energy
-11.5621
eV
Raw total energy
-11.5621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_419_spg12

Decomposition

SmMgZn2 Mg

Computed at

2025-04-16 02:22:08

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: agm034740024).

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 agm034740024
data_agm034740024
_cell_length_a     6.79400
_cell_length_b     6.79400
_cell_length_c     6.79400
_cell_angle_alpha  143.60416
_cell_angle_beta   143.60416
_cell_angle_gamma  52.41963
_cell_volume       109.76464
_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
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.60160 0.60160 0.00000 1.00000
  Zn2 Zn 0.39840 0.39840 0.00000 1.00000
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