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Sm2(YTm)5

Alexandria ALEX

Alex-ID: agm005647898 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(YTm)5
Alex-ID
agm005647898
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.40
ų
Cell a
5.0136
Å
Cell b
7.9280
Å
Cell c
10.6434
Å
α angle
72.65
°
β angle
76.38
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(YTm)5
Sm
2.00 · 16.7%
Y
5.00 · 41.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-63.7951
eV
Raw total energy
-63.7951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
17.9144
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Sm2Y SmY2 YTm2

Computed at

2023-06-19 13:51:17.982359

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: agm005647898).

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 agm005647898
data_agm005647898
_cell_length_a     5.01365
_cell_length_b     7.92800
_cell_length_c     10.64341
_cell_angle_alpha  72.65196
_cell_angle_beta   76.37724
_cell_angle_gamma  71.56680
_cell_volume       378.40436
_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 0.91661 0.41853 0.74824 1.00000
  Sm2 Sm 0.08339 0.58147 0.25176 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.33385 0.33260 0.99971 1.00000
  Y3 Y 0.41531 0.91872 0.25066 1.00000
  Y4 Y 0.58469 0.08128 0.74934 1.00000
  Y5 Y 0.66615 0.66740 0.00029 1.00000
  Tm1 Tm 0.83184 0.83591 0.50041 1.00000
  Tm2 Tm 0.24963 0.75181 0.74892 1.00000
  Tm3 Tm 0.75037 0.24819 0.25108 1.00000
  Tm4 Tm 0.16816 0.16409 0.49959 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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