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LuCu(MoO4)2

Alexandria ALEX

Alex-ID: agm005234353 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LuCu(MoO4)2
Alex-ID
agm005234353
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.47
ų
Cell a
7.6399
Å
Cell b
7.6399
Å
Cell c
5.0440
Å
α angle
88.74
°
β angle
88.74
°
γ angle
100.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuCu(MoO4)2
Lu
2.00 · 8.3%
Cu
2.00 · 8.3%
Mo
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-2.3159
eV/atom
Corrected total energy
-195.5991
eV
Raw total energy
-170.2384
eV

Electronic Structure

Indirect band gap
0.6889
eV
Direct band gap
0.8083
eV
DOS at Fermi level
-0.2122
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_63_spg15

Decomposition

Lu2Mo4O15 CuO Cu

Computed at

2023-05-10 03:47:10.616520

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: agm005234353).

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 agm005234353
data_agm005234353
_cell_length_a     7.63993
_cell_length_b     7.63993
_cell_length_c     5.04403
_cell_angle_alpha  88.74479
_cell_angle_beta   88.74479
_cell_angle_gamma  100.32968
_cell_volume       289.47118
_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
  Lu1 Lu 0.84595 0.15405 0.75000 1.00000
  Lu2 Lu 0.15405 0.84595 0.25000 1.00000
  Cu1 Cu 0.34071 0.65929 0.75000 1.00000
  Cu2 Cu 0.65929 0.34071 0.25000 1.00000
  Mo1 Mo 0.82593 0.64786 0.74679 1.00000
  Mo2 Mo 0.17407 0.35214 0.25321 1.00000
  Mo3 Mo 0.35214 0.17407 0.75321 1.00000
  Mo4 Mo 0.64786 0.82593 0.24679 1.00000
  O1 O 0.94884 0.31652 0.39747 1.00000
  O2 O 0.05116 0.68348 0.60253 1.00000
  O3 O 0.68348 0.05116 0.10253 1.00000
  O4 O 0.31652 0.94884 0.89747 1.00000
  O5 O 0.09621 0.19709 0.95282 1.00000
  O6 O 0.90379 0.80291 0.04718 1.00000
  O7 O 0.80291 0.90379 0.54718 1.00000
  O8 O 0.19709 0.09621 0.45282 1.00000
  O9 O 0.80287 0.42681 0.90317 1.00000
  O10 O 0.19713 0.57319 0.09683 1.00000
  O11 O 0.57319 0.19713 0.59683 1.00000
  O12 O 0.42681 0.80287 0.40317 1.00000
  O13 O 0.30763 0.41419 0.56314 1.00000
  O14 O 0.69237 0.58581 0.43686 1.00000
  O15 O 0.58581 0.69237 0.93686 1.00000
  O16 O 0.41419 0.30763 0.06314 1.00000
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