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Sm5(Y6Tm)2

Alexandria ALEX

Alex-ID: agm005655059 · Space group: P-1 (#2)

Basic Information

Formula
Sm5(Y6Tm)2
Alex-ID
agm005655059
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
614.81
ų
Cell a
6.1940
Å
Cell b
13.8436
Å
Cell c
15.5978
Å
α angle
143.07
°
β angle
70.65
°
γ angle
126.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(Y6Tm)2
Sm
5.00 · 26.3%
Y
12.00 · 63.2%
Tm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-109.7057
eV
Raw total energy
-109.7057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.3231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_342_spg2

Decomposition

Y5Tm SmY2 YTm2

Computed at

2023-06-26 14:19:30.722306

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: agm005655059).

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 agm005655059
data_agm005655059
_cell_length_a     6.19399
_cell_length_b     13.84357
_cell_length_c     15.59784
_cell_angle_alpha  143.07489
_cell_angle_beta   70.65498
_cell_angle_gamma  126.61903
_cell_volume       614.81346
_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 0.21249 0.63391 0.66012 1.00000
  Sm2 Sm 0.57955 0.73581 0.18344 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.42045 0.26419 0.81656 1.00000
  Sm5 Sm 0.78751 0.36609 0.33988 1.00000
  Y1 Y 0.05104 0.15701 0.28795 1.00000
  Y2 Y 0.89672 0.68631 0.92137 1.00000
  Y3 Y 0.15983 0.47531 0.86876 1.00000
  Y4 Y 0.26329 0.78930 0.44750 1.00000
  Y5 Y 0.52512 0.57680 0.39364 1.00000
  Y6 Y 0.68342 0.05308 0.76455 1.00000
  Y7 Y 0.31658 0.94692 0.23545 1.00000
  Y8 Y 0.73671 0.21070 0.55250 1.00000
  Y9 Y 0.47488 0.42320 0.60636 1.00000
  Y10 Y 0.10328 0.31369 0.07863 1.00000
  Y11 Y 0.84017 0.52469 0.13124 1.00000
  Y12 Y 0.94896 0.84299 0.71205 1.00000
  Tm1 Tm 0.63279 0.89627 0.97411 1.00000
  Tm2 Tm 0.36721 0.10373 0.02589 1.00000
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