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Sm(HfSc3)2

Alexandria ALEX

Alex-ID: agm005659970 · Space group: P-6m2 (#187)

Basic Information

Formula
Sm(HfSc3)2
Alex-ID
agm005659970
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
225.24
ų
Cell a
3.2961
Å
Cell b
3.2961
Å
Cell c
23.9399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(HfSc3)2
Sm
1.00 · 11.1%
Hf
2.00 · 22.2%
Sc
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
0.0649
eV/atom
Corrected total energy
-62.0359
eV
Raw total energy
-62.0359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
15.0448
Total magnetisation
1.7800
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Hf2Sc Sm Sc

Computed at

2023-07-09 11:27:20.299923

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: agm005659970).

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 agm005659970
data_agm005659970
_cell_length_a     3.29605
_cell_length_b     3.29605
_cell_length_c     23.93994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       225.23828
_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 0.66667 0.33333 0.00000 1.00000
  Hf1 Hf 0.33333 0.66667 0.66663 1.00000
  Hf2 Hf 0.33333 0.66667 0.33337 1.00000
  Sc1 Sc 0.33333 0.66667 0.11952 1.00000
  Sc2 Sc 0.66667 0.33333 0.56396 1.00000
  Sc3 Sc 0.66667 0.33333 0.22866 1.00000
  Sc4 Sc 0.66667 0.33333 0.77134 1.00000
  Sc5 Sc 0.66667 0.33333 0.43604 1.00000
  Sc6 Sc 0.33333 0.66667 0.88048 1.00000
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