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YCu3(MoO3)4

Alexandria ALEX

Alex-ID: agm005263075 · Space group: Im-3 (#204)

Basic Information

Formula
YCu3(MoO3)4
Alex-ID
agm005263075
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
228.91
ų
Cell a
6.6746
Å
Cell b
6.6746
Å
Cell c
6.6746
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCu3(MoO3)4
Y
1.00 · 5.0%
Cu
3.00 · 15.0%
Mo
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-1.9347
eV/atom
Corrected total energy
-160.4607
eV
Raw total energy
-137.9092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6626
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

CuO Y2(MoO4)3 Cu MoO2

Computed at

2023-05-08 07:23:58.081701

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: agm005263075).

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 agm005263075
data_agm005263075
_cell_length_a     6.67461
_cell_length_b     6.67461
_cell_length_c     6.67461
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       228.90572
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
  Mo4 Mo 0.50000 0.50000 0.50000 1.00000
  O1 O 0.29808 0.13073 0.83265 1.00000
  O2 O 0.70192 0.86927 0.16735 1.00000
  O3 O 0.70192 0.53458 0.83265 1.00000
  O4 O 0.46542 0.16735 0.29808 1.00000
  O5 O 0.16735 0.29808 0.46542 1.00000
  O6 O 0.83265 0.29808 0.13073 1.00000
  O7 O 0.86927 0.16735 0.70192 1.00000
  O8 O 0.83265 0.70192 0.53458 1.00000
  O9 O 0.29808 0.46542 0.16735 1.00000
  O10 O 0.53458 0.83265 0.70192 1.00000
  O11 O 0.16735 0.70192 0.86927 1.00000
  O12 O 0.13073 0.83265 0.29808 1.00000
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