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Sm6YTm

Alexandria ALEX

Alex-ID: agm005759015 · Space group: P-1 (#2)

Basic Information

Formula
Sm6YTm
Alex-ID
agm005759015
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
266.98
ų
Cell a
6.8337
Å
Cell b
6.5730
Å
Cell c
7.0224
Å
α angle
78.24
°
β angle
60.40
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6YTm
Sm
6.00 · 75.0%
Y
1.00 · 12.5%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1918
eV/atom
Formation energy
0.1894
eV/atom
Corrected total energy
-37.7607
eV
Raw total energy
-37.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
13.4928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_253_spg12

Decomposition

Sm2Y Sm SmTm2

Computed at

2023-07-25 08:42:23.422822

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: agm005759015).

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 agm005759015
data_agm005759015
_cell_length_a     6.83370
_cell_length_b     6.57304
_cell_length_c     7.02240
_cell_angle_alpha  78.24030
_cell_angle_beta   60.40466
_cell_angle_gamma  89.45158
_cell_volume       266.98214
_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 0.09550 0.76694 0.47798 1.00000
  Sm2 Sm 0.56763 0.72872 0.53010 1.00000
  Sm3 Sm 0.43237 0.27128 0.46990 1.00000
  Sm4 Sm 0.90450 0.23306 0.52202 1.00000
  Sm5 Sm 0.55203 0.74875 0.00129 1.00000
  Sm6 Sm 0.44797 0.25125 0.99871 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
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