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SmHfO3

Alexandria ALEX

Alex-ID: agm002228809 · Space group: Imma (#74)

Basic Information

Formula
SmHfO3
Alex-ID
agm002228809
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
136.33
ų
Cell a
5.7621
Å
Cell b
5.7623
Å
Cell c
5.7623
Å
α angle
91.32
°
β angle
122.04
°
γ angle
116.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHfO3
Hf
2.00 · 20.0%
O
6.00 · 60.0%
Sm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2485
eV/atom
Formation energy
-3.5356
eV/atom
Corrected total energy
-94.4588
eV
Raw total energy
-90.2450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.3890
Total magnetisation
0.0106
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

Hf6O Sm2Hf2O7 Sm2O3

Computed at

2018-11-24 10:41:09

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: agm002228809).

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 agm002228809
data_agm002228809
_cell_length_a     5.76209
_cell_length_b     5.76231
_cell_length_c     5.76231
_cell_angle_alpha  91.31847
_cell_angle_beta   122.03963
_cell_angle_gamma  116.52078
_cell_volume       136.33238
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  O1 O 1.00000 0.18264 0.68264 1.00000
  O2 O 0.50000 0.31689 0.31689 1.00000
  O3 O 0.00000 0.81736 0.31736 1.00000
  O4 O 0.50000 0.68311 0.68311 1.00000
  O5 O 0.88687 0.25080 0.13607 1.00000
  O6 O 0.11313 0.74920 0.86393 1.00000
  Sm1 Sm 0.47082 0.25066 0.72017 1.00000
  Sm2 Sm 0.52918 0.74934 0.27983 1.00000
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