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Sr2AgMoO5

Alexandria ALEX

Alex-ID: agm005145203 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sr2AgMoO5
Alex-ID
agm005145203
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
295.17
ų
Cell a
6.0140
Å
Cell b
7.0057
Å
Cell c
7.0057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AgMoO5
Sr
4.00 · 22.2%
Ag
2.00 · 11.1%
Mo
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5116
eV/atom
Formation energy
-2.0078
eV/atom
Corrected total energy
-119.8444
eV
Raw total energy
-105.7595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4574
Total magnetisation
2.0642
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

Sr3MoO6 SrMoO4 Ag

Computed at

2023-01-17 16:01:25.028801

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: agm005145203).

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 agm005145203
data_agm005145203
_cell_length_a     6.01402
_cell_length_b     7.00568
_cell_length_c     7.00568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.16522
_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
  Sr1 Sr 0.50000 0.68191 0.18191 1.00000
  Sr2 Sr 0.50000 0.18191 0.31809 1.00000
  Sr3 Sr 0.50000 0.81809 0.68191 1.00000
  Sr4 Sr 0.50000 0.31809 0.81809 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.22618 0.13213 0.63213 1.00000
  O4 O 0.22618 0.86787 0.36787 1.00000
  O5 O 0.22618 0.36787 0.13213 1.00000
  O6 O 0.22618 0.63213 0.86787 1.00000
  O7 O 0.77382 0.13213 0.63213 1.00000
  O8 O 0.77382 0.63213 0.86787 1.00000
  O9 O 0.77382 0.86787 0.36787 1.00000
  O10 O 0.77382 0.36787 0.13213 1.00000
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