Navigation

HEAS Data Platform · Materials Science Database

SmY6Tm

Alexandria ALEX

Alex-ID: agm005752049 · Space group: P-1 (#2)

Basic Information

Formula
SmY6Tm
Alex-ID
agm005752049
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
261.99
ų
Cell a
6.7930
Å
Cell b
6.5698
Å
Cell c
6.9696
Å
α angle
77.41
°
β angle
60.38
°
γ angle
89.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY6Tm
Sm
1.00 · 12.5%
Y
6.00 · 75.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2108
eV/atom
Formation energy
0.2040
eV/atom
Corrected total energy
-46.3411
eV
Raw total energy
-46.3411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
14.8702
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_724_spg2

Decomposition

Y5Tm SmY2 YTm2

Computed at

2023-07-25 07:49:14.248712

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: agm005752049).

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 agm005752049
data_agm005752049
_cell_length_a     6.79304
_cell_length_b     6.56977
_cell_length_c     6.96963
_cell_angle_alpha  77.40657
_cell_angle_beta   60.37992
_cell_angle_gamma  89.65726
_cell_volume       261.98753
_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 0.00000 0.00000 1.00000
  Y1 Y 0.09228 0.76594 0.48539 1.00000
  Y2 Y 0.57056 0.72949 0.52379 1.00000
  Y3 Y 0.42944 0.27051 0.47621 1.00000
  Y4 Y 0.90772 0.23406 0.51461 1.00000
  Y5 Y 0.54812 0.74762 0.00271 1.00000
  Y6 Y 0.45188 0.25238 0.99729 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
Get direct link