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Sm4Hf6O19

Alexandria ALEX

Alex-ID: agm005716331 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Sm4Hf6O19
Alex-ID
agm005716331
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
420.77
ų
Cell a
8.1763
Å
Cell b
8.1763
Å
Cell c
8.1763
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Hf6O19
Sm
4.00 · 13.8%
Hf
6.00 · 20.7%
O
19.00 · 65.5%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
-3.7018
eV/atom
Corrected total energy
-280.1725
eV
Raw total energy
-266.8290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3030
Total magnetisation
2.2485
μB

Additional Information

Prototype ID

A4B6C19_8_spg197

Decomposition

Sm2Hf2O7 HfO2 SmO2

Computed at

2023-07-01 02:28:59.393682

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: agm005716331).

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 agm005716331
data_agm005716331
_cell_length_a     8.17630
_cell_length_b     8.17630
_cell_length_c     8.17630
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47121
_cell_volume       420.77379
_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 1.00000 1.00000 0.70685 1.00000
  Sm2 Sm 0.00000 0.70685 1.00000 1.00000
  Sm3 Sm 0.29315 0.29315 0.29315 1.00000
  Sm4 Sm 0.70685 0.00000 1.00000 1.00000
  Hf1 Hf 0.33187 0.50000 0.83187 1.00000
  Hf2 Hf 0.66813 0.50000 0.16813 1.00000
  Hf3 Hf 0.16813 0.66813 0.50000 1.00000
  Hf4 Hf 0.83187 0.33187 0.50000 1.00000
  Hf5 Hf 0.50000 0.83187 0.33187 1.00000
  Hf6 Hf 0.50000 0.16813 0.66813 1.00000
  O1 O 0.64531 1.00000 0.64531 1.00000
  O2 O 0.35469 0.00000 0.35469 1.00000
  O3 O 0.35469 0.35469 0.00000 1.00000
  O4 O 0.64531 0.64531 1.00000 1.00000
  O5 O 1.00000 0.64531 0.64531 1.00000
  O6 O 0.00000 0.35469 0.35469 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
  O8 O 0.36270 0.32942 0.60308 1.00000
  O9 O 0.63730 0.24038 0.96672 1.00000
  O10 O 0.72635 0.75962 0.39692 1.00000
  O11 O 0.96672 0.63730 0.24038 1.00000
  O12 O 0.27365 0.67058 0.03328 1.00000
  O13 O 0.60308 0.36270 0.32942 1.00000
  O14 O 0.03328 0.27365 0.67058 1.00000
  O15 O 0.39692 0.72635 0.75962 1.00000
  O16 O 0.67058 0.03328 0.27365 1.00000
  O17 O 0.24038 0.96672 0.63730 1.00000
  O18 O 0.32942 0.60308 0.36270 1.00000
  O19 O 0.75962 0.39692 0.72635 1.00000
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