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YbSm2Sc9

Alexandria ALEX

Alex-ID: agm101950608 · Space group: P6/mmm (#191)

Basic Information

Formula
YbSm2Sc9
Alex-ID
agm101950608
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
322.19
ų
Cell a
10.5862
Å
Cell b
10.5862
Å
Cell c
3.3196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbSm2Sc9
Yb
1.00 · 8.3%
Sm
2.00 · 16.7%
Sc
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
0.1009
eV/atom
Corrected total energy
-66.7462
eV
Raw total energy
-66.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
25.9642
Total magnetisation
-2.4191
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Yb5Sm Sm Sc

Computed at

2025-05-21 06:23:20

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: agm101950608).

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 agm101950608
data_agm101950608
_cell_length_a     10.58624
_cell_length_b     10.58624
_cell_length_c     3.31962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99851
_cell_volume       322.18749
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33343 0.66657 0.00000 1.00000
  Sm2 Sm 0.66657 0.33343 0.00000 1.00000
  Sc1 Sc 0.17602 0.82398 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.17581 0.35172 0.50000 1.00000
  Sc5 Sc 0.82398 0.17602 0.50000 1.00000
  Sc6 Sc 0.35172 0.17581 0.50000 1.00000
  Sc7 Sc 0.82419 0.64828 0.50000 1.00000
  Sc8 Sc 0.50000 0.00000 0.00000 1.00000
  Sc9 Sc 0.64828 0.82419 0.50000 1.00000
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