Cs2CdMo(AsO5)2

Alexandria ALEX

Alex-ID: agm011124294 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Cs2CdMo(AsO5)2

Alex-ID

agm011124294

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,165.25

Å³

Cell a

10.0966

Cell b

10.0855

Cell c

11.4454

α angle

90.89

β angle

90.68

γ angle

90.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2CdMo(AsO5)2

8.00 · 12.5%

4.00 · 6.3%

8.00 · 12.5%

40.00 · 62.5%

Energy & Stability

Energy above hull

0.0159

eV/atom

Formation energy

-1.9411

eV/atom

Corrected total energy

-413.6273

Raw total energy

-371.4117

Electronic Structure

Indirect band gap

2.5108

Direct band gap

2.5129

DOS at Fermi level

0.0000

Total magnetisation

0.0027

μB

Additional Information

Prototype ID

ABC2D2E10_4_spg92

Decomposition

Cs2CdAs2O7 Cs2Mo3O10 Cd(AsO3)2

Computed at

2024-07-22 14:38:19.765098

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: agm011124294).

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 agm011124294
data_agm011124294
_cell_length_a     10.09658
_cell_length_b     10.08553
_cell_length_c     11.44543
_cell_angle_alpha  90.88731
_cell_angle_beta   90.68015
_cell_angle_gamma  90.17941
_cell_volume       1165.25242
_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 0.50094 0.18285 0.65082 1.00000
  Cs2 Cs 0.81228 0.49959 0.83591 1.00000
  Cs3 Cs 0.69364 0.00374 0.33881 1.00000
  Cs4 Cs 0.99967 0.31095 0.15239 1.00000
  Cs5 Cs 0.00069 0.73644 0.57876 1.00000
  Cs6 Cs 0.24807 0.48408 0.40553 1.00000
  Cs7 Cs 0.51728 0.75179 0.09466 1.00000
  Cs8 Cs 0.26996 0.00282 0.92007 1.00000
  Cd1 Cd 0.64056 0.64023 0.50862 1.00000
  Cd2 Cd 0.87625 0.12855 0.75191 1.00000
  Cd3 Cd 0.36812 0.36216 0.98781 1.00000
  Cd4 Cd 0.15145 0.84967 0.24832 1.00000
  Mo1 Mo 0.37567 0.62851 0.74832 1.00000
  Mo2 Mo 0.88869 0.87779 0.00715 1.00000
  Mo3 Mo 0.61538 0.38698 0.25066 1.00000
  Mo4 Mo 0.12067 0.11286 0.48987 1.00000
  As1 As 0.66452 0.82535 0.77616 1.00000
  As2 As 0.34058 0.15921 0.24476 1.00000
  As3 As 0.83710 0.31903 0.49363 1.00000
  As4 As 0.18136 0.33717 0.72279 1.00000
  As5 As 0.84503 0.66009 0.25302 1.00000
  As6 As 0.68707 0.16472 0.00852 1.00000
  As7 As 0.15811 0.65970 0.98405 1.00000
  As8 As 0.34322 0.84487 0.51050 1.00000
  O1 O 0.00622 0.94102 0.11133 1.00000
  O2 O 0.35725 0.99273 0.22920 1.00000
  O3 O 0.01899 0.32031 0.75401 1.00000
  O4 O 0.23523 0.75140 0.09142 1.00000
  O5 O 0.22142 0.26475 0.58839 1.00000
  O6 O 0.01158 0.64497 0.26693 1.00000
  O7 O 0.73618 0.77845 0.90873 1.00000
  O8 O 0.22217 0.50569 0.70083 1.00000
  O9 O 0.03489 0.05965 0.61515 1.00000
  O10 O 0.49089 0.23597 0.29145 1.00000
  O11 O 0.49557 0.78485 0.79564 1.00000
  O12 O 0.28770 0.26908 0.82216 1.00000
  O13 O 0.73842 0.00265 0.04692 1.00000
  O14 O 0.22928 0.71464 0.85503 1.00000
  O15 O 0.16689 0.49343 0.99988 1.00000
  O16 O 0.99601 0.26266 0.45045 1.00000
  O17 O 0.28927 0.77145 0.63872 1.00000
  O18 O 0.28929 0.01088 0.52491 1.00000
  O19 O 0.52686 0.17145 0.96321 1.00000
  O20 O 0.99071 0.70899 0.97088 1.00000
  O21 O 0.94329 0.96379 0.88250 1.00000
  O22 O 0.55983 0.49477 0.36473 1.00000
  O23 O 0.79957 0.76383 0.13999 1.00000
  O24 O 0.47634 0.56816 0.63254 1.00000
  O25 O 0.50981 0.84136 0.49627 1.00000
  O26 O 0.77055 0.50669 0.21146 1.00000
  O27 O 0.73348 0.72377 0.67295 1.00000
  O28 O 0.25526 0.76623 0.40175 1.00000
  O29 O 0.27850 0.23302 0.12253 1.00000
  O30 O 0.43587 0.53096 0.86574 1.00000
  O31 O 0.71010 0.24685 0.14223 1.00000
  O32 O 0.77233 0.72611 0.37462 1.00000
  O33 O 0.05815 0.99328 0.38680 1.00000
  O34 O 0.68181 0.98925 0.75115 1.00000
  O35 O 0.77464 0.21137 0.59238 1.00000
  O36 O 0.80097 0.22931 0.91619 1.00000
  O37 O 0.51356 0.44073 0.13239 1.00000
  O38 O 0.74779 0.29196 0.36453 1.00000
  O39 O 0.23226 0.20206 0.35552 1.00000
  O40 O 0.83500 0.48103 0.53472 1.00000

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