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SmReAgO6

Alexandria ALEX

Alex-ID: agm005093545 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
SmReAgO6
Alex-ID
agm005093545
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
134.53
ų
Cell a
5.5147
Å
Cell b
6.1177
Å
Cell c
4.9552
Å
α angle
75.30
°
β angle
81.90
°
γ angle
56.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmReAgO6
Sm
1.00 · 11.1%
Re
1.00 · 11.1%
Ag
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1968
eV/atom
Formation energy
-2.1065
eV/atom
Corrected total energy
-68.7310
eV
Raw total energy
-64.5172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_546_spg5

Decomposition

Sm3ReO8 Sm(ReO4)3 AgO

Computed at

2022-12-17 00:12:18.031779

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: agm005093545).

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 agm005093545
data_agm005093545
_cell_length_a     5.51466
_cell_length_b     6.11771
_cell_length_c     4.95524
_cell_angle_alpha  75.29840
_cell_angle_beta   81.90162
_cell_angle_gamma  56.30011
_cell_volume       134.52880
_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 0.62735 0.68635 0.49974 1.00000
  Re1 Re 0.33031 0.33484 0.50007 1.00000
  Ag1 Ag 0.98247 0.00878 0.99996 1.00000
  O1 O 0.05051 0.39818 0.27913 1.00000
  O2 O 0.34216 0.02293 0.74316 1.00000
  O3 O 0.63728 0.29677 0.70154 1.00000
  O4 O 0.05028 0.55131 0.72093 1.00000
  O5 O 0.34197 0.63496 0.25689 1.00000
  O6 O 0.63745 0.06593 0.29849 1.00000
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