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Sr2YbMoO6

Alexandria ALEX

Alex-ID: agm005269869 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2YbMoO6
Alex-ID
agm005269869
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
285.79
ų
Cell a
5.9357
Å
Cell b
5.8279
Å
Cell c
10.0874
Å
α angle
54.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2YbMoO6
Sr
4.00 · 20.0%
Yb
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
-2.9784
eV/atom
Corrected total energy
-150.5387
eV
Raw total energy
-135.0492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
26.6510
Total magnetisation
0.0811
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Sr2YbMoO6

Computed at

2023-05-08 15:54:37.427299

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: agm005269869).

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 agm005269869
data_agm005269869
_cell_length_a     5.93573
_cell_length_b     5.82791
_cell_length_c     10.08740
_cell_angle_alpha  54.98331
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.78713
_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 0.54126 0.76021 0.75066 1.00000
  Sr2 Sr 0.95874 0.76021 0.25066 1.00000
  Sr3 Sr 0.45874 0.23979 0.24934 1.00000
  Sr4 Sr 0.04126 0.23979 0.74934 1.00000
  Yb1 Yb 0.50000 0.50000 0.50000 1.00000
  Yb2 Yb 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  O1 O 0.80574 0.22993 0.54124 1.00000
  O2 O 0.69426 0.22993 0.04124 1.00000
  O3 O 0.19426 0.77007 0.45876 1.00000
  O4 O 0.30574 0.77007 0.95876 1.00000
  O5 O 0.77130 0.85667 0.95264 1.00000
  O6 O 0.72870 0.85667 0.45264 1.00000
  O7 O 0.22870 0.14333 0.04736 1.00000
  O8 O 0.27130 0.14333 0.54736 1.00000
  O9 O 0.97511 0.68787 0.72919 1.00000
  O10 O 0.52489 0.68787 0.22919 1.00000
  O11 O 0.02489 0.31213 0.27081 1.00000
  O12 O 0.47511 0.31213 0.77081 1.00000
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