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SmTh3Sc2

Alexandria ALEX

Alex-ID: agm033233539 · Space group: Cmmm (#65)

Basic Information

Formula
SmTh3Sc2
Alex-ID
agm033233539
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
359.01
ų
Cell a
7.8513
Å
Cell b
7.8513
Å
Cell c
9.7155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh3Sc2
Sm
2.00 · 16.7%
Th
6.00 · 50.0%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
0.0528
eV/atom
Corrected total energy
-78.6734
eV
Raw total energy
-78.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
17.1616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

Sm SmTh4 Sc

Computed at

2025-04-14 07:16:38

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: agm033233539).

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 agm033233539
data_agm033233539
_cell_length_a     7.85126
_cell_length_b     7.85126
_cell_length_c     9.71547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16822
_cell_volume       359.01163
_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 0.33683 0.66317 0.00000 1.00000
  Sm2 Sm 0.66317 0.33683 0.00000 1.00000
  Th1 Th 0.83522 0.16478 0.73972 1.00000
  Th2 Th 0.50000 0.50000 0.25903 1.00000
  Th3 Th 0.16478 0.83522 0.26028 1.00000
  Th4 Th 0.83522 0.16478 0.26028 1.00000
  Th5 Th 0.16478 0.83522 0.73972 1.00000
  Th6 Th 0.50000 0.50000 0.74097 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.33224 0.66776 0.50000 1.00000
  Sc4 Sc 0.66776 0.33224 0.50000 1.00000
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