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Sr3YCr2(MoO6)2

Alexandria ALEX

Alex-ID: agm010762152 · Space group: P1 (#1)

Basic Information

Formula
Sr3YCr2(MoO6)2
Alex-ID
agm010762152
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.55
ų
Cell a
5.6112
Å
Cell b
5.6665
Å
Cell c
7.9127
Å
α angle
89.74
°
β angle
89.80
°
γ angle
90.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3YCr2(MoO6)2
Sr
3.00 · 15.0%
Y
1.00 · 5.0%
Cr
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-2.8014
eV/atom
Corrected total energy
-167.9675
eV
Raw total energy
-148.4520
eV

Electronic Structure

Indirect band gap
0.8731
eV
Direct band gap
0.9714
eV
DOS at Fermi level
-0.0250
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

SrCr2O4 SrMoO3 SrMoO4 Y2O3

Computed at

2024-04-22 23:16:59.336792

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: agm010762152).

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 agm010762152
data_agm010762152
_cell_length_a     5.61122
_cell_length_b     5.66653
_cell_length_c     7.91275
_cell_angle_alpha  89.73984
_cell_angle_beta   89.79598
_cell_angle_gamma  90.97886
_cell_volume       251.55428
_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 0.01002 0.03687 0.24635 1.00000
  Sr2 Sr 0.49646 0.52610 0.24658 1.00000
  Sr3 Sr 0.99343 0.96642 0.75313 1.00000
  Y1 Y 0.50749 0.44567 0.76349 1.00000
  Cr1 Cr 0.00127 0.49973 0.50299 1.00000
  Cr2 Cr 0.49901 0.99538 0.99845 1.00000
  Mo1 Mo 0.00309 0.50242 0.99869 1.00000
  Mo2 Mo 0.49664 0.99622 0.50161 1.00000
  O1 O 0.76880 0.22320 0.54310 1.00000
  O2 O 0.30671 0.29188 0.02283 1.00000
  O3 O 0.21805 0.78932 0.46919 1.00000
  O4 O 0.69045 0.70357 0.94702 1.00000
  O5 O 0.28366 0.28181 0.46700 1.00000
  O6 O 0.77968 0.22063 0.95674 1.00000
  O7 O 0.70295 0.70680 0.55378 1.00000
  O8 O 0.20433 0.79844 0.02761 1.00000
  O9 O 0.93572 0.49433 0.25206 1.00000
  O10 O 0.43633 0.03445 0.74812 1.00000
  O11 O 0.10134 0.50735 0.74683 1.00000
  O12 O 0.56458 0.97941 0.25442 1.00000
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