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Sm6Tm2Sc

Alexandria ALEX

Alex-ID: agm003481809 · Space group: R3m (#160)

Basic Information

Formula
Sm6Tm2Sc
Alex-ID
agm003481809
Elements
3
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
301.54
ų
Cell a
7.3618
Å
Cell b
7.3618
Å
Cell c
7.7033
Å
α angle
61.46
°
β angle
61.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tm2Sc
Sm
6.00 · 66.7%
Tm
2.00 · 22.2%
Sc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3473
eV/atom
Formation energy
0.3458
eV/atom
Corrected total energy
-40.5031
eV
Raw total energy
-40.5031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_723_spg160

Decomposition

Sm SmTm2 Sc

Computed at

2022-03-10 19:32:59.968263

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: agm003481809).

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 agm003481809
data_agm003481809
_cell_length_a     7.36177
_cell_length_b     7.36177
_cell_length_c     7.70327
_cell_angle_alpha  61.45598
_cell_angle_beta   61.45598
_cell_angle_gamma  60.00000
_cell_volume       301.53601
_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 0.77647 0.26210 0.69932 1.00000
  Sm2 Sm 0.26211 0.77647 0.69932 1.00000
  Sm3 Sm 0.26210 0.26211 0.69932 1.00000
  Sm4 Sm 0.04961 0.61323 0.28751 1.00000
  Sm5 Sm 0.04964 0.04961 0.28751 1.00000
  Sm6 Sm 0.61323 0.04964 0.28751 1.00000
  Tm1 Tm 0.75395 0.75395 0.73814 1.00000
  Tm2 Tm 0.57993 0.57993 0.26021 1.00000
  Sc1 Sc 0.31864 0.31864 0.04409 1.00000
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