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Sm6Tm5Sc2

Alexandria ALEX

Alex-ID: agm005657146 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sm6Tm5Sc2
Alex-ID
agm005657146
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
811.38
ų
Cell a
3.5496
Å
Cell b
11.3491
Å
Cell c
20.1412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tm5Sc2
Sm
12.00 · 46.2%
Tm
10.00 · 38.5%
Sc
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
0.0656
eV/atom
Corrected total energy
-125.0170
eV
Raw total energy
-125.0170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.9184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_111_spg55

Decomposition

Sm SmTm2 Sc

Computed at

2023-06-20 22:46:08.099277

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: agm005657146).

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 agm005657146
data_agm005657146
_cell_length_a     3.54958
_cell_length_b     11.34913
_cell_length_c     20.14120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       811.38040
_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 0.00000 0.16701 0.38237 1.00000
  Sm2 Sm 0.00000 0.83299 0.61763 1.00000
  Sm3 Sm 0.00000 0.66701 0.11763 1.00000
  Sm4 Sm 0.00000 0.33299 0.88237 1.00000
  Sm5 Sm 0.50000 0.41809 0.15547 1.00000
  Sm6 Sm 0.50000 0.58191 0.84453 1.00000
  Sm7 Sm 0.50000 0.91809 0.34453 1.00000
  Sm8 Sm 0.50000 0.08191 0.65547 1.00000
  Sm9 Sm 0.00000 0.71477 0.44566 1.00000
  Sm10 Sm 0.00000 0.28523 0.55434 1.00000
  Sm11 Sm 0.00000 0.21477 0.05434 1.00000
  Sm12 Sm 0.00000 0.78523 0.94566 1.00000
  Tm1 Tm 0.50000 0.44193 0.42133 1.00000
  Tm2 Tm 0.50000 0.55807 0.57867 1.00000
  Tm3 Tm 0.50000 0.94193 0.07867 1.00000
  Tm4 Tm 0.50000 0.05807 0.92133 1.00000
  Tm5 Tm 0.50000 0.64359 0.27941 1.00000
  Tm6 Tm 0.50000 0.35641 0.72059 1.00000
  Tm7 Tm 0.50000 0.14359 0.22059 1.00000
  Tm8 Tm 0.50000 0.85641 0.77941 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.38553 0.28768 1.00000
  Sc2 Sc 0.00000 0.61447 0.71232 1.00000
  Sc3 Sc 0.00000 0.88553 0.21232 1.00000
  Sc4 Sc 0.00000 0.11447 0.78768 1.00000
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