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SmZrO4

Alexandria ALEX

Alex-ID: agm002174117 · Space group: P4bm (#100)

Basic Information

Formula
SmZrO4
Alex-ID
agm002174117
Elements
3
Sites
12
Space group
P4bm (#100)
Crystal system
tetragonal
Volume
162.74
ų
Cell a
5.4097
Å
Cell b
5.4847
Å
Cell c
5.4847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZrO4
O
8.00 · 66.7%
Zr
2.00 · 16.7%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-3.5095
eV/atom
Corrected total energy
-108.3225
eV
Raw total energy
-102.7041
eV

Electronic Structure

Indirect band gap
1.0444
eV
Direct band gap
1.0904
eV
DOS at Fermi level
-0.0259
Total magnetisation
1.9434
μB

Additional Information

Prototype ID

ABC4_253_spg100

Decomposition

ZrO2 SmO2

Computed at

2023-03-26 13:08:39.561626

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: agm002174117).

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 agm002174117
data_agm002174117
_cell_length_a     5.40974
_cell_length_b     5.48469
_cell_length_c     5.48470
_cell_angle_alpha  90.00126
_cell_angle_beta   90.00398
_cell_angle_gamma  89.99787
_cell_volume       162.73505
_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
  O1 O 0.76362 0.85265 0.64734 1.00000
  O2 O 0.76341 0.35255 0.85248 1.00000
  O3 O 0.76329 0.14755 0.35243 1.00000
  O4 O 0.76350 0.64747 0.14739 1.00000
  O5 O 0.26844 0.23769 0.73774 1.00000
  O6 O 0.26854 0.73768 0.76234 1.00000
  O7 O 0.26848 0.76228 0.26233 1.00000
  O8 O 0.26838 0.26226 0.23775 1.00000
  Zr1 Zr 0.43927 0.99997 0.50006 1.00000
  Zr2 Zr 0.43926 0.49995 0.00007 1.00000
  Sm1 Sm 0.99691 0.00000 0.00004 1.00000
  Sm2 Sm 0.99691 0.49996 0.50002 1.00000
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