Cs5Na3(MoO4)4

Alexandria ALEX

Alex-ID: agm017000641 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Cs5Na3(MoO4)4

Alex-ID

agm017000641

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

594.32

Å³

Cell a

6.3306

Cell b

6.5120

Cell c

16.4131

α angle

94.15

β angle

89.73

γ angle

118.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5Na3(MoO4)4

5.00 · 17.9%

3.00 · 10.7%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0122

eV/atom

Formation energy

-2.2341

eV/atom

Corrected total energy

-193.4498

Raw total energy

-168.0892

Electronic Structure

Indirect band gap

4.5057

Direct band gap

4.5070

DOS at Fermi level

0.0000

Total magnetisation

0.4071

μB

Additional Information

Prototype ID

A3B4C5D16_11_spg1

Decomposition

Na2MoO4 Cs2MoO4

Computed at

2024-10-25 12:24:35.734463

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: agm017000641).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017000641
data_agm017000641
_cell_length_a     6.33059
_cell_length_b     6.51205
_cell_length_c     16.41312
_cell_angle_alpha  94.14783
_cell_angle_beta   89.72573
_cell_angle_gamma  118.21838
_cell_volume       594.32117
_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 0.02919 0.03181 0.75863 1.00000
  Cs2 Cs 0.97095 0.95887 0.25142 1.00000
  Cs3 Cs 0.32159 0.65156 0.58840 1.00000
  Cs4 Cs 0.29273 0.60056 0.09511 1.00000
  Cs5 Cs 0.66947 0.34145 0.40037 1.00000
  Na1 Na 0.97149 0.95215 0.52232 1.00000
  Na2 Na 0.98013 0.92823 0.00333 1.00000
  Na3 Na 0.59308 0.36590 0.89977 1.00000
  Mo1 Mo 0.65810 0.32604 0.64585 1.00000
  Mo2 Mo 0.38918 0.73434 0.86994 1.00000
  Mo3 Mo 0.34750 0.70237 0.36896 1.00000
  Mo4 Mo 0.63637 0.26941 0.11139 1.00000
  O1 O 0.35741 0.17438 0.60176 1.00000
  O2 O 0.21188 0.44653 0.90351 1.00000
  O3 O 0.63323 0.81489 0.42347 1.00000
  O4 O 0.73883 0.49294 0.03916 1.00000
  O5 O 0.80512 0.61611 0.60984 1.00000
  O6 O 0.69616 0.80908 0.89441 1.00000
  O7 O 0.19788 0.38920 0.36772 1.00000
  O8 O 0.31278 0.10317 0.10500 1.00000
  O9 O 0.82012 0.17367 0.60990 1.00000
  O10 O 0.31108 0.94629 0.91980 1.00000
  O11 O 0.16290 0.80970 0.42131 1.00000
  O12 O 0.76896 0.08033 0.09124 1.00000
  O13 O 0.64581 0.33879 0.75535 1.00000
  O14 O 0.34718 0.72877 0.76212 1.00000
  O15 O 0.40006 0.80049 0.26815 1.00000
  O16 O 0.73083 0.41299 0.21177 1.00000

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