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Sm3Y3Tm8

Alexandria ALEX

Alex-ID: agm005690225 · Space group: Immm (#71)

Basic Information

Formula
Sm3Y3Tm8
Alex-ID
agm005690225
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
447.77
ų
Cell a
5.5859
Å
Cell b
9.5868
Å
Cell c
9.5868
Å
α angle
101.06
°
β angle
73.06
°
γ angle
73.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y3Tm8
Sm
3.00 · 21.4%
Y
3.00 · 21.4%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
0.1180
eV/atom
Corrected total energy
-67.6800
eV
Raw total energy
-67.6800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
24.0769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Sm2Y YTm2 SmTm2

Computed at

2023-06-29 11:32:55.880793

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: agm005690225).

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 agm005690225
data_agm005690225
_cell_length_a     5.58594
_cell_length_b     9.58676
_cell_length_c     9.58676
_cell_angle_alpha  101.06380
_cell_angle_beta   73.05729
_cell_angle_gamma  73.05730
_cell_volume       447.77145
_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 0.00000 0.00000 1.00000
  Sm2 Sm 1.00000 0.81599 0.18401 1.00000
  Sm3 Sm 0.00000 0.18401 0.81599 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79686 0.20312 0.20312 1.00000
  Y3 Y 0.20314 0.79688 0.79688 1.00000
  Tm1 Tm 0.65934 0.11756 0.56340 1.00000
  Tm2 Tm 0.34066 0.88244 0.43660 1.00000
  Tm3 Tm 0.65934 0.56340 0.11756 1.00000
  Tm4 Tm 0.34066 0.43660 0.88244 1.00000
  Tm5 Tm 0.84448 0.75918 0.55214 1.00000
  Tm6 Tm 0.15552 0.24082 0.44786 1.00000
  Tm7 Tm 0.84448 0.55214 0.75918 1.00000
  Tm8 Tm 0.15552 0.44786 0.24082 1.00000
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