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Sm6Tm5

Alexandria ALEX

Alex-ID: agm005537367 · Space group: Immm (#71)

Basic Information

Formula
Sm6Tm5
Alex-ID
agm005537367
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
357.62
ų
Cell a
5.5596
Å
Cell b
9.2984
Å
Cell c
9.2984
Å
α angle
115.88
°
β angle
107.37
°
γ angle
107.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tm5
Sm
6.00 · 54.5%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
0.1146
eV/atom
Corrected total energy
-49.4377
eV
Raw total energy
-49.4377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_70_spg71

Decomposition

SmTm2 Sm

Computed at

2023-05-29 12:26:13.255144

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: agm005537367).

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 agm005537367
data_agm005537367
_cell_length_a     5.55958
_cell_length_b     9.29843
_cell_length_c     9.29843
_cell_angle_alpha  115.88147
_cell_angle_beta   107.36660
_cell_angle_gamma  107.36660
_cell_volume       357.61593
_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 0.70860 0.20816 0.20816 1.00000
  Sm2 Sm 0.29140 0.79184 0.79184 1.00000
  Sm3 Sm 0.79166 0.65248 0.93089 1.00000
  Sm4 Sm 0.20834 0.06911 0.34752 1.00000
  Sm5 Sm 0.20834 0.34752 0.06911 1.00000
  Sm6 Sm 0.79166 0.93089 0.65248 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 1.00000 0.66162 0.33838 1.00000
  Tm3 Tm 0.00000 0.33838 0.66162 1.00000
  Tm4 Tm 0.50000 0.79855 0.20145 1.00000
  Tm5 Tm 0.50000 0.20145 0.79855 1.00000
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