Navigation

HEAS Data Platform · Materials Science Database

Sm4Y8Tm3

Alexandria ALEX

Alex-ID: agm005705452 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Y8Tm3
Alex-ID
agm005705452
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
494.93
ų
Cell a
6.9641
Å
Cell b
6.9641
Å
Cell c
12.4509
Å
α angle
73.76
°
β angle
73.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y8Tm3
Sm
4.00 · 26.7%
Y
8.00 · 53.3%
Tm
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
0.1350
eV/atom
Corrected total energy
-81.9874
eV
Raw total energy
-81.9874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5773
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Sm2Y SmY2 YTm2

Computed at

2023-06-29 19:31:00.234278

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: agm005705452).

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 agm005705452
data_agm005705452
_cell_length_a     6.96406
_cell_length_b     6.96406
_cell_length_c     12.45088
_cell_angle_alpha  73.75994
_cell_angle_beta   73.75994
_cell_angle_gamma  60.00002
_cell_volume       494.92720
_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
  Sm2 Sm 0.33609 0.33609 0.99174 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.66391 0.66391 0.00826 1.00000
  Y1 Y 0.24455 0.24455 0.26637 1.00000
  Y2 Y 0.24739 0.75003 0.25255 1.00000
  Y3 Y 0.75003 0.75003 0.25255 1.00000
  Y4 Y 0.75003 0.24739 0.25255 1.00000
  Y5 Y 0.75545 0.75545 0.73363 1.00000
  Y6 Y 0.75261 0.24997 0.74745 1.00000
  Y7 Y 0.24997 0.24997 0.74745 1.00000
  Y8 Y 0.24997 0.75261 0.74745 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
Get direct link