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Sm4Y4Hf3

Alexandria ALEX

Alex-ID: agm009554361 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Y4Hf3
Alex-ID
agm009554361
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.37
ų
Cell a
3.4404
Å
Cell b
6.0307
Å
Cell c
16.1656
Å
α angle
89.17
°
β angle
90.02
°
γ angle
106.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y4Hf3
Sm
4.00 · 36.4%
Y
4.00 · 36.4%
Hf
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
0.1582
eV/atom
Corrected total energy
-72.8669
eV
Raw total energy
-72.8669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
15.3989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

Sm2Y SmY2 Hf

Computed at

2024-06-06 11:33:15.893674

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: agm009554361).

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 agm009554361
data_agm009554361
_cell_length_a     3.44043
_cell_length_b     6.03069
_cell_length_c     16.16562
_cell_angle_alpha  89.16977
_cell_angle_beta   90.02316
_cell_angle_gamma  106.61384
_cell_volume       321.36871
_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 0.54043 0.08092 0.17478 1.00000
  Sm2 Sm 0.63569 0.27075 0.55447 1.00000
  Sm3 Sm 0.36431 0.72925 0.44553 1.00000
  Sm4 Sm 0.45957 0.91908 0.82522 1.00000
  Y1 Y 0.28168 0.56302 0.09193 1.00000
  Y2 Y 0.71832 0.43698 0.90807 1.00000
  Y3 Y 0.89774 0.79637 0.64559 1.00000
  Y4 Y 0.10226 0.20363 0.35441 1.00000
  Hf1 Hf 0.82658 0.65250 0.26956 1.00000
  Hf2 Hf 0.17342 0.34750 0.73044 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
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