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Cs3Sr(MoO4)2

Alexandria ALEX

Alex-ID: agm004668985 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs3Sr(MoO4)2
Alex-ID
agm004668985
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
312.08
ų
Cell a
6.5282
Å
Cell b
6.5282
Å
Cell c
8.4557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sr(MoO4)2
Cs
3.00 · 21.4%
Sr
1.00 · 7.1%
Mo
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-2.3228
eV/atom
Corrected total energy
-98.1059
eV
Raw total energy
-85.4255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6721
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D8_188_spg164

Decomposition

Sr2MoO4 Cs2MoO4

Computed at

2022-06-22 20:36:19.057442

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: agm004668985).

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 agm004668985
data_agm004668985
_cell_length_a     6.52816
_cell_length_b     6.52816
_cell_length_c     8.45568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       312.07673
_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
  Cs1 Cs 0.33333 0.66667 0.68946 1.00000
  Cs2 Cs 0.66667 0.33333 0.31054 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.33333 0.66667 0.24486 1.00000
  Mo2 Mo 0.66667 0.33333 0.75514 1.00000
  O1 O 0.33333 0.66667 0.03272 1.00000
  O2 O 0.66667 0.33333 0.96728 1.00000
  O3 O 0.18032 0.81968 0.32187 1.00000
  O4 O 0.81968 0.18032 0.67813 1.00000
  O5 O 0.18032 0.36063 0.32187 1.00000
  O6 O 0.81968 0.63937 0.67813 1.00000
  O7 O 0.63937 0.81968 0.32187 1.00000
  O8 O 0.36063 0.18032 0.67813 1.00000
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