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Cs5CeNd(MoO4)6

Alexandria ALEX

Alex-ID: agm010851161 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Cs5CeNd(MoO4)6
Alex-ID
agm010851161
Elements
5
Sites
74
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,549.86
ų
Cell a
15.2690
Å
Cell b
15.2690
Å
Cell c
15.2690
Å
α angle
43.83
°
β angle
43.83
°
γ angle
43.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5CeNd(MoO4)6
Cs
10.00 · 13.5%
Ce
2.00 · 2.7%
Nd
2.00 · 2.7%
Mo
12.00 · 16.2%
O
48.00 · 64.9%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-2.4801
eV/atom
Corrected total energy
-581.4733
eV
Raw total energy
-505.3914
eV

Electronic Structure

Indirect band gap
1.7048
eV
Direct band gap
1.7051
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0356
μB

Additional Information

Prototype ID

ABC5D6E24_1_spg167

Decomposition

Cs2Mo3O10 Cs3Nd(MoO4)3 CeO2

Computed at

2024-08-28 10:36:40.320329

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: agm010851161).

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 agm010851161
data_agm010851161
_cell_length_a     15.26899
_cell_length_b     15.26899
_cell_length_c     15.26899
_cell_angle_alpha  43.82606
_cell_angle_beta   43.82606
_cell_angle_gamma  43.82606
_cell_volume       1549.86478
_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 0.14151 0.35849 0.75000 1.00000
  Cs2 Cs 0.75000 0.14151 0.35849 1.00000
  Cs3 Cs 0.35849 0.75000 0.14151 1.00000
  Cs4 Cs 0.35326 0.35326 0.35326 1.00000
  Cs5 Cs 0.25000 0.85849 0.64151 1.00000
  Cs6 Cs 0.64151 0.25000 0.85849 1.00000
  Cs7 Cs 0.85849 0.64151 0.25000 1.00000
  Cs8 Cs 0.85326 0.85326 0.85326 1.00000
  Cs9 Cs 0.64674 0.64674 0.64674 1.00000
  Cs10 Cs 0.14674 0.14674 0.14674 1.00000
  Ce1 Ce 0.75000 0.75000 0.75000 1.00000
  Ce2 Ce 0.25000 0.25000 0.25000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.97174 0.74343 0.38456 1.00000
  Mo2 Mo 0.88456 0.24343 0.47174 1.00000
  Mo3 Mo 0.25657 0.61544 0.02826 1.00000
  Mo4 Mo 0.24343 0.47174 0.88456 1.00000
  Mo5 Mo 0.38456 0.97174 0.74343 1.00000
  Mo6 Mo 0.75657 0.52826 0.11544 1.00000
  Mo7 Mo 0.74343 0.38456 0.97174 1.00000
  Mo8 Mo 0.47174 0.88456 0.24343 1.00000
  Mo9 Mo 0.11544 0.75657 0.52826 1.00000
  Mo10 Mo 0.52826 0.11544 0.75657 1.00000
  Mo11 Mo 0.61544 0.02826 0.25657 1.00000
  Mo12 Mo 0.02826 0.25657 0.61544 1.00000
  O1 O 0.38554 0.92761 0.66354 1.00000
  O2 O 0.87022 0.37635 0.59639 1.00000
  O3 O 0.37635 0.59639 0.87022 1.00000
  O4 O 0.92761 0.66354 0.38554 1.00000
  O5 O 0.79670 0.53208 0.82700 1.00000
  O6 O 0.00621 0.10632 0.78221 1.00000
  O7 O 0.33646 0.61446 0.07239 1.00000
  O8 O 0.71779 0.39368 0.49379 1.00000
  O9 O 0.12978 0.62365 0.40361 1.00000
  O10 O 0.62978 0.90361 0.12365 1.00000
  O11 O 0.62365 0.40361 0.12978 1.00000
  O12 O 0.21779 0.99379 0.89368 1.00000
  O13 O 0.37022 0.09639 0.87635 1.00000
  O14 O 0.07239 0.33646 0.61446 1.00000
  O15 O 0.60632 0.50621 0.28221 1.00000
  O16 O 0.17300 0.20330 0.46792 1.00000
  O17 O 0.83646 0.57239 0.11446 1.00000
  O18 O 0.59639 0.87022 0.37635 1.00000
  O19 O 0.12365 0.62978 0.90361 1.00000
  O20 O 0.88554 0.16354 0.42761 1.00000
  O21 O 0.61446 0.07239 0.33646 1.00000
  O22 O 0.66354 0.38554 0.92761 1.00000
  O23 O 0.39368 0.49379 0.71779 1.00000
  O24 O 0.53208 0.82700 0.79670 1.00000
  O25 O 0.20330 0.46792 0.17300 1.00000
  O26 O 0.03208 0.29670 0.32700 1.00000
  O27 O 0.87635 0.37022 0.09639 1.00000
  O28 O 0.90361 0.12365 0.62978 1.00000
  O29 O 0.32700 0.03208 0.29670 1.00000
  O30 O 0.67300 0.96792 0.70330 1.00000
  O31 O 0.70330 0.67300 0.96792 1.00000
  O32 O 0.28221 0.60632 0.50621 1.00000
  O33 O 0.09639 0.87635 0.37022 1.00000
  O34 O 0.40361 0.12978 0.62365 1.00000
  O35 O 0.99379 0.89368 0.21779 1.00000
  O36 O 0.16354 0.42761 0.88554 1.00000
  O37 O 0.10632 0.78221 0.00621 1.00000
  O38 O 0.11446 0.83646 0.57239 1.00000
  O39 O 0.57239 0.11446 0.83646 1.00000
  O40 O 0.50621 0.28221 0.60632 1.00000
  O41 O 0.82700 0.79670 0.53208 1.00000
  O42 O 0.89368 0.21779 0.99379 1.00000
  O43 O 0.46792 0.17300 0.20330 1.00000
  O44 O 0.42761 0.88554 0.16354 1.00000
  O45 O 0.29670 0.32700 0.03208 1.00000
  O46 O 0.49379 0.71779 0.39368 1.00000
  O47 O 0.78221 0.00621 0.10632 1.00000
  O48 O 0.96792 0.70330 0.67300 1.00000
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