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Sm3Y8Tm

Alexandria ALEX

Alex-ID: agm005953545 · Space group: I-42m (#121)

Basic Information

Formula
Sm3Y8Tm
Alex-ID
agm005953545
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
436.92
ų
Cell a
8.4162
Å
Cell b
8.4162
Å
Cell c
8.4162
Å
α angle
94.67
°
β angle
117.34
°
γ angle
117.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y8Tm
Sm
3.00 · 25.0%
Y
8.00 · 66.7%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.6482
eV/atom
Formation energy
0.6414
eV/atom
Corrected total energy
-62.6502
eV
Raw total energy
-62.6502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.0230
Total magnetisation
0.1822
μB

Additional Information

Prototype ID

AB3C8_185_spg121

Decomposition

Y5Tm SmY2 YTm2

Computed at

2023-09-13 01:36:41

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: agm005953545).

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 agm005953545
data_agm005953545
_cell_length_a     8.41622
_cell_length_b     8.41622
_cell_length_c     8.41622
_cell_angle_alpha  94.67455
_cell_angle_beta   117.33887
_cell_angle_gamma  117.33885
_cell_volume       436.91987
_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 0.50000 0.75000 0.25000 1.00000
  Sm2 Sm 0.50000 0.25000 0.75000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.48788 0.23292 0.23292 1.00000
  Y2 Y 0.51212 0.74503 0.74503 1.00000
  Y3 Y 0.00000 0.76708 0.25497 1.00000
  Y4 Y 0.00000 0.25497 0.76708 1.00000
  Y5 Y 0.25268 0.37195 0.37195 1.00000
  Y6 Y 0.74732 0.11928 0.11928 1.00000
  Y7 Y 0.00000 0.62805 0.88072 1.00000
  Y8 Y 0.00000 0.88072 0.62805 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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