Navigation

HEAS Data Platform · Materials Science Database

SmYTm

Alexandria ALEX

Alex-ID: agm003602176 · Space group: C2/m (#12)

Basic Information

Formula
SmYTm
Alex-ID
agm003602176
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.74
ų
Cell a
3.5905
Å
Cell b
7.1791
Å
Cell c
8.8341
Å
α angle
78.29
°
β angle
78.29
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYTm
Sm
2.00 · 33.3%
Y
2.00 · 33.3%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.0038
eV/atom
Corrected total energy
-31.3387
eV
Raw total energy
-31.3387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.7825
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_7764_spg12

Decomposition

Sm2Y YTm2

Computed at

2022-03-10 07:06:27.078886

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: agm003602176).

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 agm003602176
data_agm003602176
_cell_length_a     3.59046
_cell_length_b     7.17911
_cell_length_c     8.83414
_cell_angle_alpha  78.29237
_cell_angle_beta   78.29007
_cell_angle_gamma  60.01171
_cell_volume       191.73529
_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 0.59777 0.00291 0.90899 1.00000
  Sm2 Sm 0.59265 0.50562 0.91358 1.00000
  Y1 Y 0.37207 0.39506 0.57503 1.00000
  Y2 Y 0.81831 0.11355 0.24754 1.00000
  Tm1 Tm 0.37486 0.89212 0.57556 1.00000
  Tm2 Tm 0.81550 0.61648 0.24701 1.00000
Get direct link