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HEAS Data Platform · Materials Science Database

Sm2Y2Tm3

Alexandria ALEX

Alex-ID: agm011478047 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y2Tm3
Alex-ID
agm011478047
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.66
ų
Cell a
7.9449
Å
Cell b
7.9449
Å
Cell c
8.6977
Å
α angle
68.69
°
β angle
68.69
°
γ angle
25.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y2Tm3
Sm
2.00 · 28.6%
Y
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-35.6085
eV
Raw total energy
-35.6085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Sm2Y YTm2 SmTm2

Computed at

2024-05-10 19:30:44.980553

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: agm011478047).

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 agm011478047
data_agm011478047
_cell_length_a     7.94489
_cell_length_b     7.94489
_cell_length_c     8.69771
_cell_angle_alpha  68.68948
_cell_angle_beta   68.68948
_cell_angle_gamma  25.79279
_cell_volume       221.66105
_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 0.14116 0.14116 0.57098 1.00000
  Sm2 Sm 0.85884 0.85884 0.42902 1.00000
  Y1 Y 0.28602 0.28602 0.14237 1.00000
  Y2 Y 0.71398 0.71398 0.85763 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.57103 0.57103 0.28253 1.00000
  Tm3 Tm 0.42897 0.42897 0.71747 1.00000
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