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SmAgO3

Alexandria ALEX

Alex-ID: agm002170686 · Space group: Cmmm (#65)

Basic Information

Formula
SmAgO3
Alex-ID
agm002170686
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.76
ų
Cell a
3.5325
Å
Cell b
6.7799
Å
Cell c
6.7799
Å
α angle
77.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAgO3
O
6.00 · 60.0%
Ag
2.00 · 20.0%
Sm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-2.0244
eV/atom
Corrected total energy
-65.1427
eV
Raw total energy
-60.9290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0740
eV
DOS at Fermi level
4.1565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_338_spg65

Decomposition

AgO SmO2

Computed at

2018-06-07 21:49:35

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: agm002170686).

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 agm002170686
data_agm002170686
_cell_length_a     3.53250
_cell_length_b     6.77989
_cell_length_c     6.77992
_cell_angle_alpha  77.87370
_cell_angle_beta   89.99603
_cell_angle_gamma  89.99609
_cell_volume       158.75555
_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 0.49996 0.20271 0.53131 1.00000
  O2 O 0.50004 0.46967 0.79825 1.00000
  O3 O 0.00001 0.87646 0.87621 1.00000
  O4 O 0.99999 0.12478 0.12453 1.00000
  O5 O 0.50004 0.79881 0.46908 1.00000
  O6 O 0.49996 0.53187 0.20216 1.00000
  Ag1 Ag 0.50000 0.50075 0.50020 1.00000
  Ag2 Ag 0.50000 0.00054 0.00044 1.00000
  Sm1 Sm 0.00000 0.00067 0.50042 1.00000
  Sm2 Sm 0.00000 0.50056 0.00029 1.00000
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