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Sm3Y6HoSc2

Alexandria ALEX

Alex-ID: agm004629554 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Y6HoSc2
Alex-ID
agm004629554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.95
ų
Cell a
6.1292
Å
Cell b
6.1292
Å
Cell c
11.6713
Å
α angle
95.02
°
β angle
95.02
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y6HoSc2
Sm
3.00 · 25.0%
Y
6.00 · 50.0%
Ho
1.00 · 8.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
0.0431
eV/atom
Corrected total energy
-69.6734
eV
Raw total energy
-69.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
18.5850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Sm3(Y2Ho)2 Sm2Y7 SmY2 Sc

Computed at

2022-06-29 02:14:46.468275

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: agm004629554).

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 agm004629554
data_agm004629554
_cell_length_a     6.12923
_cell_length_b     6.12923
_cell_length_c     11.67134
_cell_angle_alpha  95.01718
_cell_angle_beta   95.01718
_cell_angle_gamma  119.97771
_cell_volume       373.95365
_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 0.16688 0.83312 0.50000 1.00000
  Sm2 Sm 0.83312 0.16688 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.91891 0.58322 0.75763 1.00000
  Y2 Y 0.74515 0.74515 0.24234 1.00000
  Y3 Y 0.08109 0.41678 0.24237 1.00000
  Y4 Y 0.58322 0.91891 0.75763 1.00000
  Y5 Y 0.25485 0.25485 0.75766 1.00000
  Y6 Y 0.41678 0.08109 0.24237 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33323 0.66677 0.00000 1.00000
  Sc2 Sc 0.66677 0.33323 0.00000 1.00000
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