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Sr3ErTi2(MoO6)2

Alexandria ALEX

Alex-ID: agm010806399 · Space group: Pm (#6)

Basic Information

Formula
Sr3ErTi2(MoO6)2
Alex-ID
agm010806399
Elements
5
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
254.91
ų
Cell a
5.6535
Å
Cell b
5.6841
Å
Cell c
7.9335
Å
α angle
89.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3ErTi2(MoO6)2
Sr
3.00 · 15.0%
Er
1.00 · 5.0%
Ti
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-3.1589
eV/atom
Corrected total energy
-169.7603
eV
Raw total energy
-154.2708
eV

Electronic Structure

Indirect band gap
1.0413
eV
Direct band gap
1.1063
eV
DOS at Fermi level
-0.0080
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2TiMoO6 SrTiO3 Er3MoO6 Mo MoO2

Computed at

2024-04-08 09:32:45

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: agm010806399).

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 agm010806399
data_agm010806399
_cell_length_a     5.65346
_cell_length_b     5.68414
_cell_length_c     7.93350
_cell_angle_alpha  89.11831
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.91286
_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 0.99349 0.74492 1.00000
  Sr2 Sr 0.00000 0.49165 0.25103 1.00000
  Sr3 Sr 0.50000 0.00861 0.24998 1.00000
  Er1 Er 0.00000 0.53207 0.75050 1.00000
  Ti1 Ti 0.50000 0.48660 0.99910 1.00000
  Ti2 Ti 0.00000 0.00825 0.49682 1.00000
  Mo1 Mo 0.50000 0.49842 0.50178 1.00000
  Mo2 Mo 0.00000 0.00057 0.99596 1.00000
  O1 O 0.50000 0.57653 0.23454 1.00000
  O2 O 0.00000 0.12138 0.75075 1.00000
  O3 O 0.50000 0.42696 0.76238 1.00000
  O4 O 0.00000 0.92873 0.25268 1.00000
  O5 O 0.22634 0.74450 0.56002 1.00000
  O6 O 0.74607 0.25564 0.04097 1.00000
  O7 O 0.77366 0.74450 0.56002 1.00000
  O8 O 0.25393 0.25564 0.04097 1.00000
  O9 O 0.75477 0.23022 0.46084 1.00000
  O10 O 0.23551 0.73301 0.94296 1.00000
  O11 O 0.24523 0.23022 0.46084 1.00000
  O12 O 0.76449 0.73301 0.94296 1.00000
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