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Sm2(YTm)5

Alexandria ALEX

Alex-ID: agm003373619 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(YTm)5
Alex-ID
agm003373619
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.90
ų
Cell a
5.5983
Å
Cell b
8.9569
Å
Cell c
9.6551
Å
α angle
122.57
°
β angle
90.00
°
γ angle
108.21
°

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
0.0750
eV/atom
Formation energy
0.0677
eV/atom
Corrected total energy
-63.3073
eV
Raw total energy
-63.3073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
22.7653
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Sm2Y SmY2 YTm2

Computed at

2022-02-08 22:14:52.314456

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: agm003373619).

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 agm003373619
data_agm003373619
_cell_length_a     5.59828
_cell_length_b     8.95690
_cell_length_c     9.65510
_cell_angle_alpha  122.57182
_cell_angle_beta   90.00000
_cell_angle_gamma  108.21070
_cell_volume       378.90076
_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 0.12433 0.24866 0.79297 1.00000
  Sm2 Sm 0.87567 0.75134 0.20703 1.00000
  Y1 Y 0.12514 0.25028 0.46038 1.00000
  Y2 Y 0.75011 0.50021 0.74775 1.00000
  Y3 Y 0.24989 0.49979 0.25225 1.00000
  Y4 Y 0.87486 0.74972 0.53962 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.62436 0.24871 0.95575 1.00000
  Tm3 Tm 0.62430 0.24859 0.28910 1.00000
  Tm4 Tm 0.37570 0.75141 0.71090 1.00000
  Tm5 Tm 0.37564 0.75129 0.04425 1.00000
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