Navigation

HEAS Data Platform · Materials Science Database

SmY6Tm5

Alexandria ALEX

Alex-ID: agm006064985 · Space group: Cmmm (#65)

Basic Information

Formula
SmY6Tm5
Alex-ID
agm006064985
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
376.86
ų
Cell a
5.0048
Å
Cell b
7.9310
Å
Cell c
10.0084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY6Tm5
Y
6.00 · 50.0%
Tm
5.00 · 41.7%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-65.5282
eV
Raw total energy
-65.5282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.9250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

Y5Tm SmY2 YTm2

Computed at

2023-09-19 07:04:45.451366

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: agm006064985).

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 agm006064985
data_agm006064985
_cell_length_a     5.00483
_cell_length_b     7.93105
_cell_length_c     10.00836
_cell_angle_alpha  89.99990
_cell_angle_beta   89.99962
_cell_angle_gamma  71.55737
_cell_volume       376.86369
_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
  Y1 Y 0.16673 0.66626 0.25133 1.00000
  Y2 Y 0.16686 0.66626 0.74867 1.00000
  Y3 Y 0.50006 0.00000 0.74840 1.00000
  Y4 Y 0.49994 1.00000 0.25160 1.00000
  Y5 Y 0.83314 0.33374 0.25133 1.00000
  Y6 Y 0.83327 0.33374 0.74867 1.00000
  Tm1 Tm 0.33336 0.33329 0.50000 1.00000
  Tm2 Tm 0.66772 0.66471 1.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.33228 0.33529 0.00000 1.00000
  Tm5 Tm 0.66664 0.66671 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Get direct link