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SmY5Tm7

Alexandria ALEX

Alex-ID: agm006084591 · Space group: Imm2 (#44)

Basic Information

Formula
SmY5Tm7
Alex-ID
agm006084591
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
423.65
ų
Cell a
6.7233
Å
Cell b
8.6242
Å
Cell c
8.6242
Å
α angle
79.03
°
β angle
67.06
°
γ angle
67.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY5Tm7
Sm
1.00 · 7.7%
Y
5.00 · 38.5%
Tm
7.00 · 53.8%

Energy & Stability

Energy above hull
0.2826
eV/atom
Formation energy
0.2749
eV/atom
Corrected total energy
-64.7654
eV
Raw total energy
-64.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.1407
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Sm2Y SmY2 YTm2

Computed at

2023-08-08 02:59:54.813403

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: agm006084591).

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 agm006084591
data_agm006084591
_cell_length_a     6.72331
_cell_length_b     8.62421
_cell_length_c     8.62421
_cell_angle_alpha  79.03024
_cell_angle_beta   67.05840
_cell_angle_gamma  67.05841
_cell_volume       423.64771
_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 0.97003 0.02997 0.02997 1.00000
  Y1 Y 0.53629 0.00767 0.45697 1.00000
  Y2 Y 0.99907 0.00767 0.45697 1.00000
  Y3 Y 0.53629 0.45697 0.00767 1.00000
  Y4 Y 0.99907 0.45697 0.00767 1.00000
  Y5 Y 0.76921 0.73079 0.73079 1.00000
  Tm1 Tm 0.57446 0.42554 0.42554 1.00000
  Tm2 Tm 0.27155 0.72845 0.72845 1.00000
  Tm3 Tm 0.01998 0.31071 0.64933 1.00000
  Tm4 Tm 0.01998 0.64933 0.31071 1.00000
  Tm5 Tm 0.26912 0.23088 0.23088 1.00000
  Tm6 Tm 0.51747 0.81167 0.15339 1.00000
  Tm7 Tm 0.51747 0.15339 0.81167 1.00000
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