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K5Ce(MoO4)4

Alexandria ALEX

Alex-ID: agm021124609 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
K5Ce(MoO4)4
Alex-ID
agm021124609
Elements
4
Sites
26
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
466.34
ų
Cell a
7.9287
Å
Cell b
6.2375
Å
Cell c
9.7997
Å
α angle
90.00
°
β angle
105.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Ce(MoO4)4
K
5.00 · 19.2%
Ce
1.00 · 3.8%
Mo
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-2.4024
eV/atom
Corrected total energy
-196.5617
eV
Raw total energy
-171.2010
eV

Electronic Structure

Indirect band gap
0.1457
eV
Direct band gap
0.1552
eV
DOS at Fermi level
4.8694
Total magnetisation
1.0350
μB

Additional Information

Prototype ID

AB4C5D16_6_spg10

Decomposition

CeO2 K8Ce(MoO4)6 K2MoO4 MoO2

Computed at

2025-02-05 23:40:40

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: agm021124609).

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 agm021124609
data_agm021124609
_cell_length_a     7.92873
_cell_length_b     6.23754
_cell_length_c     9.79972
_cell_angle_alpha  90.00000
_cell_angle_beta   105.80113
_cell_angle_gamma  90.00000
_cell_volume       466.33907
_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
  K1 K 0.34773 0.50000 0.78667 1.00000
  K2 K 0.91858 0.00000 0.31391 1.00000
  K3 K 0.65227 0.50000 0.21333 1.00000
  K4 K 0.08142 0.00000 0.68609 1.00000
  K5 K 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.30868 0.00000 0.09046 1.00000
  Mo2 Mo 0.78678 0.50000 0.59556 1.00000
  Mo3 Mo 0.69132 0.00000 0.90954 1.00000
  Mo4 Mo 0.21322 0.50000 0.40444 1.00000
  O1 O 0.59860 0.50000 0.66059 1.00000
  O2 O 0.22107 0.00000 0.23738 1.00000
  O3 O 0.40140 0.50000 0.33941 1.00000
  O4 O 0.77893 0.00000 0.76262 1.00000
  O5 O 0.22243 0.75671 0.99005 1.00000
  O6 O 0.78765 0.26893 0.48745 1.00000
  O7 O 0.22243 0.24329 0.99005 1.00000
  O8 O 0.78765 0.73107 0.48745 1.00000
  O9 O 0.54174 0.00000 0.15900 1.00000
  O10 O 0.98063 0.50000 0.75231 1.00000
  O11 O 0.77757 0.24329 0.00995 1.00000
  O12 O 0.21235 0.73107 0.51255 1.00000
  O13 O 0.77757 0.75671 0.00995 1.00000
  O14 O 0.21235 0.26893 0.51255 1.00000
  O15 O 0.45826 0.00000 0.84100 1.00000
  O16 O 0.01937 0.50000 0.24769 1.00000
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