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Sm2Sc3Ti2

Alexandria ALEX

Alex-ID: agm010103022 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2Sc3Ti2
Alex-ID
agm010103022
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.84
ų
Cell a
12.5836
Å
Cell b
12.5836
Å
Cell c
3.2852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Sc3Ti2
Sm
2.00 · 28.6%
Sc
3.00 · 42.9%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
0.2040
eV/atom
Corrected total energy
-42.8035
eV
Raw total energy
-42.8035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_165_spg65

Decomposition

Sm Sc Ti

Computed at

2024-07-13 11:21:04.352058

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: agm010103022).

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 agm010103022
data_agm010103022
_cell_length_a     12.58357
_cell_length_b     12.58357
_cell_length_c     3.28522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.47750
_cell_volume       173.83972
_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 0.80214 0.19786 0.50000 1.00000
  Sm2 Sm 0.19786 0.80214 0.50000 1.00000
  Sc1 Sc 0.62031 0.37969 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.37969 0.62031 0.00000 1.00000
  Ti1 Ti 0.93772 0.06228 0.50000 1.00000
  Ti2 Ti 0.06228 0.93772 0.50000 1.00000
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