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Sm3Mg2Sc

Alexandria ALEX

Alex-ID: agm015643178 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Sm3Mg2Sc
Alex-ID
agm015643178
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
347.31
ų
Cell a
5.3560
Å
Cell b
6.6882
Å
Cell c
9.6954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mg2Sc
Sm
6.00 · 50.0%
Mg
4.00 · 33.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.0054
eV/atom
Corrected total energy
-47.4475
eV
Raw total energy
-47.4475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
14.2769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_134_spg12

Decomposition

Sm SmMg Sc

Computed at

2025-04-14 03:01:25

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: agm015643178).

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 agm015643178
data_agm015643178
_cell_length_a     5.35595
_cell_length_b     6.68819
_cell_length_c     9.69544
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.30640
_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 0.50000 0.47699 0.53080 1.00000
  Sm2 Sm 0.50000 0.97699 0.46920 1.00000
  Sm3 Sm 0.00000 0.67993 0.30998 1.00000
  Sm4 Sm 0.00000 0.17993 0.69002 1.00000
  Sm5 Sm 0.50000 0.31647 0.16665 1.00000
  Sm6 Sm 0.50000 0.81647 0.83335 1.00000
  Mg1 Mg 0.00000 0.69279 0.65965 1.00000
  Mg2 Mg 0.00000 0.19279 0.34035 1.00000
  Mg3 Mg 0.50000 0.30986 0.84891 1.00000
  Mg4 Mg 0.50000 0.80986 0.15109 1.00000
  Sc1 Sc 0.00000 0.52391 0.96824 1.00000
  Sc2 Sc 0.00000 0.02391 0.03176 1.00000
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