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CsYb(MoO4)2

Alexandria ALEX

Alex-ID: agm005290843 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsYb(MoO4)2
Alex-ID
agm005290843
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
348.76
ų
Cell a
7.6767
Å
Cell b
7.6767
Å
Cell c
7.8208
Å
α angle
62.01
°
β angle
62.01
°
γ angle
88.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYb(MoO4)2
Cs
2.00 · 8.3%
Yb
2.00 · 8.3%
Mo
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-2.3736
eV/atom
Corrected total energy
-184.3873
eV
Raw total energy
-159.0267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
36.3723
Total magnetisation
-2.2023
μB

Additional Information

Prototype ID

ABC2D8_2_spg15

Decomposition

Cs2Mo3O10 Cs2MoO4 YbMoO4 CsO12

Computed at

2023-05-10 03:09:21.493842

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: agm005290843).

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 agm005290843
data_agm005290843
_cell_length_a     7.67674
_cell_length_b     7.67674
_cell_length_c     7.82082
_cell_angle_alpha  62.00585
_cell_angle_beta   62.00585
_cell_angle_gamma  88.14298
_cell_volume       348.76111
_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 0.80635 0.19365 0.75000 1.00000
  Cs2 Cs 0.19365 0.80635 0.25000 1.00000
  Yb1 Yb 0.22715 0.77285 0.75000 1.00000
  Yb2 Yb 0.77285 0.22715 0.25000 1.00000
  Mo1 Mo 0.69216 0.69277 0.77016 1.00000
  Mo2 Mo 0.30784 0.30723 0.22984 1.00000
  Mo3 Mo 0.30723 0.30784 0.72984 1.00000
  Mo4 Mo 0.69277 0.69216 0.27016 1.00000
  O1 O 0.75546 0.61484 0.57037 1.00000
  O2 O 0.24454 0.38516 0.42963 1.00000
  O3 O 0.38516 0.24454 0.92963 1.00000
  O4 O 0.61484 0.75546 0.07037 1.00000
  O5 O 0.06635 0.36946 0.87400 1.00000
  O6 O 0.93365 0.63054 0.12600 1.00000
  O7 O 0.63054 0.93365 0.62600 1.00000
  O8 O 0.36946 0.06635 0.37400 1.00000
  O9 O 0.37355 0.58850 0.96266 1.00000
  O10 O 0.62645 0.41150 0.03734 1.00000
  O11 O 0.41150 0.62645 0.53734 1.00000
  O12 O 0.58850 0.37355 0.46266 1.00000
  O13 O 0.94388 0.77472 0.70973 1.00000
  O14 O 0.05612 0.22528 0.29027 1.00000
  O15 O 0.22528 0.05612 0.79027 1.00000
  O16 O 0.77472 0.94388 0.20973 1.00000
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