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Yb5Sm

Alexandria ALEX

Alex-ID: agm097637237 · Space group: Cmmm (#65)

Basic Information

Formula
Yb5Sm
Alex-ID
agm097637237
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
206.78
ų
Cell a
5.8256
Å
Cell b
4.0668
Å
Cell c
9.1803
Å
α angle
90.00
°
β angle
108.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb5Sm
Yb
5.00 · 83.3%
Sm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1022
eV/atom
Corrected total energy
-12.9666
eV
Raw total energy
-12.9666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
67.2294
Total magnetisation
-0.7014
μB

Additional Information

Prototype ID

AB5_203_spg10

Decomposition

Yb5Sm

Computed at

2025-04-15 05:43:58

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: agm097637237).

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 agm097637237
data_agm097637237
_cell_length_a     5.82564
_cell_length_b     4.06682
_cell_length_c     9.18033
_cell_angle_alpha  90.00000
_cell_angle_beta   108.06311
_cell_angle_gamma  90.00000
_cell_volume       206.77947
_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
  Yb1 Yb 0.66641 0.00000 0.33079 1.00000
  Yb2 Yb 0.33359 0.00000 0.66921 1.00000
  Yb3 Yb 0.83416 0.50000 0.66994 1.00000
  Yb4 Yb 0.16584 0.50000 0.33006 1.00000
  Yb5 Yb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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