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Ca3UV2(MoO6)2

Alexandria ALEX

Alex-ID: agm010804274 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ca3UV2(MoO6)2
Alex-ID
agm010804274
Elements
5
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
250.09
ų
Cell a
5.6496
Å
Cell b
5.5313
Å
Cell c
8.0033
Å
α angle
89.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3UV2(MoO6)2
Ca
3.00 · 15.0%
U
1.00 · 5.0%
V
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-2.8054
eV/atom
Corrected total energy
-172.8008
eV
Raw total energy
-153.9473
eV

Electronic Structure

Indirect band gap
0.2047
eV
Direct band gap
0.2241
eV
DOS at Fermi level
3.2607
Total magnetisation
10.0001
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca5U5O19 CaV2O4 Ca3UO6 Ca(MoO2)2 MoO2

Computed at

2024-06-24 11:33:44.127777

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: agm010804274).

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 agm010804274
data_agm010804274
_cell_length_a     5.64960
_cell_length_b     5.53130
_cell_length_c     8.00326
_cell_angle_alpha  89.49587
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.08912
_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
  Ca1 Ca 0.00000 0.98297 0.75114 1.00000
  Ca2 Ca 0.50000 0.47482 0.25071 1.00000
  Ca3 Ca 0.00000 0.02203 0.25284 1.00000
  U1 U 0.50000 0.53922 0.74647 1.00000
  V1 V 0.00000 0.49509 0.00505 1.00000
  V2 V 0.50000 0.01472 0.49384 1.00000
  Mo1 Mo 0.00000 0.49520 0.49960 1.00000
  Mo2 Mo 0.50000 0.00941 0.00706 1.00000
  O1 O 0.00000 0.60729 0.23926 1.00000
  O2 O 0.50000 0.15466 0.74840 1.00000
  O3 O 0.00000 0.39272 0.75901 1.00000
  O4 O 0.50000 0.88240 0.25045 1.00000
  O5 O 0.73007 0.74593 0.57686 1.00000
  O6 O 0.24703 0.24191 0.05815 1.00000
  O7 O 0.26993 0.74593 0.57686 1.00000
  O8 O 0.75297 0.24191 0.05815 1.00000
  O9 O 0.25228 0.23904 0.43562 1.00000
  O10 O 0.73533 0.73785 0.92746 1.00000
  O11 O 0.74772 0.23904 0.43562 1.00000
  O12 O 0.26467 0.73785 0.92746 1.00000
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