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SmY3Hf4O14

Alexandria ALEX

Alex-ID: agm020656559 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmY3Hf4O14
Alex-ID
agm020656559
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
293.77
ų
Cell a
7.4648
Å
Cell b
7.4648
Å
Cell c
7.4648
Å
α angle
59.95
°
β angle
59.95
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3Hf4O14
Sm
1.00 · 4.5%
Y
3.00 · 13.6%
Hf
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-4.0008
eV/atom
Corrected total energy
-221.3599
eV
Raw total energy
-211.5278
eV

Electronic Structure

Indirect band gap
3.4259
eV
Direct band gap
3.4259
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

Y4Hf3O12 Sm2Hf2O7 HfO2

Computed at

2024-12-07 15:13:28.953005

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: agm020656559).

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 agm020656559
data_agm020656559
_cell_length_a     7.46483
_cell_length_b     7.46483
_cell_length_c     7.46483
_cell_angle_alpha  59.94501
_cell_angle_beta   59.94501
_cell_angle_gamma  59.94501
_cell_volume       293.76731
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.50000 0.00000 0.00000 1.00000
  O1 O 0.37249 0.37249 0.37249 1.00000
  O2 O 0.62751 0.62751 0.62751 1.00000
  O3 O 0.33682 0.91440 0.33682 1.00000
  O4 O 0.91365 0.33644 0.91365 1.00000
  O5 O 0.33682 0.33682 0.91440 1.00000
  O6 O 0.91365 0.91365 0.33644 1.00000
  O7 O 0.33644 0.91365 0.91365 1.00000
  O8 O 0.91440 0.33682 0.33682 1.00000
  O9 O 0.66318 0.08560 0.66318 1.00000
  O10 O 0.08635 0.66356 0.08635 1.00000
  O11 O 0.66318 0.66318 0.08560 1.00000
  O12 O 0.08635 0.08635 0.66356 1.00000
  O13 O 0.66356 0.08635 0.08635 1.00000
  O14 O 0.08560 0.66318 0.66318 1.00000
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