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Sr3DyFe2(MoO6)2

Alexandria ALEX

Alex-ID: agm010876345 · Space group: P1 (#1)

Basic Information

Formula
Sr3DyFe2(MoO6)2
Alex-ID
agm010876345
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
256.21
ų
Cell a
5.5947
Å
Cell b
5.7385
Å
Cell c
7.9808
Å
α angle
90.43
°
β angle
90.12
°
γ angle
90.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3DyFe2(MoO6)2
Sr
3.00 · 15.0%
Dy
1.00 · 5.0%
Fe
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-2.7043
eV/atom
Corrected total energy
-161.8452
eV
Raw total energy
-140.8897
eV

Electronic Structure

Indirect band gap
1.2912
eV
Direct band gap
1.5209
eV
DOS at Fermi level
-0.0005
Total magnetisation
10.9656
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2FeMoO6 SrMoO3 FeO SrMoO4 Dy2O3

Computed at

2024-04-08 01:25:42

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: agm010876345).

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 agm010876345
data_agm010876345
_cell_length_a     5.59468
_cell_length_b     5.73845
_cell_length_c     7.98078
_cell_angle_alpha  90.43310
_cell_angle_beta   90.12411
_cell_angle_gamma  90.30940
_cell_volume       256.20959
_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 0.01156 0.04341 0.25267 1.00000
  Sr2 Sr 0.49503 0.52901 0.25113 1.00000
  Sr3 Sr 0.99123 0.95954 0.74870 1.00000
  Dy1 Dy 0.51868 0.44325 0.74976 1.00000
  Fe1 Fe 0.00288 0.49929 0.50191 1.00000
  Fe2 Fe 0.50125 0.99155 0.99722 1.00000
  Mo1 Mo 0.00754 0.50028 0.99718 1.00000
  Mo2 Mo 0.49431 0.99660 0.50163 1.00000
  O1 O 0.77669 0.22906 0.54891 1.00000
  O2 O 0.28819 0.29046 0.02955 1.00000
  O3 O 0.20561 0.79138 0.46720 1.00000
  O4 O 0.69617 0.69497 0.94257 1.00000
  O5 O 0.28869 0.28629 0.46745 1.00000
  O6 O 0.79118 0.24120 0.94831 1.00000
  O7 O 0.69548 0.70229 0.55569 1.00000
  O8 O 0.18389 0.78006 0.03573 1.00000
  O9 O 0.93434 0.48455 0.25026 1.00000
  O10 O 0.43343 0.03827 0.73733 1.00000
  O11 O 0.11410 0.51648 0.74872 1.00000
  O12 O 0.56975 0.98206 0.26804 1.00000
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