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Sm2Mg2Sc

Alexandria ALEX

Alex-ID: agm003405035 · Space group: Immm (#71)

Basic Information

Formula
Sm2Mg2Sc
Alex-ID
agm003405035
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
143.68
ų
Cell a
5.1129
Å
Cell b
5.9483
Å
Cell c
5.9483
Å
α angle
68.36
°
β angle
64.55
°
γ angle
64.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Mg2Sc
Sm
2.00 · 40.0%
Mg
2.00 · 40.0%
Sc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
0.0788
eV/atom
Corrected total energy
-18.5737
eV
Raw total energy
-18.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3975
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

SmMg Sc

Computed at

2022-02-11 03:33:47.588992

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: agm003405035).

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 agm003405035
data_agm003405035
_cell_length_a     5.11293
_cell_length_b     5.94828
_cell_length_c     5.94828
_cell_angle_alpha  68.35636
_cell_angle_beta   64.54627
_cell_angle_gamma  64.54627
_cell_volume       143.68017
_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 0.19479 0.30521 0.30521 1.00000
  Sm2 Sm 0.80521 0.69479 0.69479 1.00000
  Mg1 Mg 0.50000 0.28069 0.71931 1.00000
  Mg2 Mg 0.50000 0.71931 0.28069 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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