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YMoO4

Alexandria ALEX

Alex-ID: agm005756237 · Space group: C2/c (#15)

Basic Information

Formula
YMoO4
Alex-ID
agm005756237
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
149.51
ų
Cell a
5.2491
Å
Cell b
5.4464
Å
Cell c
6.1514
Å
α angle
72.03
°
β angle
64.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMoO4
Y
2.00 · 16.7%
Mo
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-2.8570
eV/atom
Corrected total energy
-108.5382
eV
Raw total energy
-95.8578
eV

Electronic Structure

Indirect band gap
2.0377
eV
Direct band gap
2.0377
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_1811_spg15

Decomposition

Y3MoO7 Y2(MoO4)3 MoO2

Computed at

2023-07-30 23:58:10.168819

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: agm005756237).

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 agm005756237
data_agm005756237
_cell_length_a     5.24907
_cell_length_b     5.44642
_cell_length_c     6.15139
_cell_angle_alpha  72.02879
_cell_angle_beta   64.74438
_cell_angle_gamma  90.00007
_cell_volume       149.50852
_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 0.22636 0.75000 0.00000 1.00000
  Y2 Y 0.77364 0.25000 1.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  O1 O 0.32929 0.02878 0.21079 1.00000
  O2 O 0.54009 0.47122 0.78920 1.00000
  O3 O 0.67071 0.97122 0.78921 1.00000
  O4 O 0.45991 0.52878 0.21080 1.00000
  O5 O 0.80990 0.84948 0.30716 1.00000
  O6 O 0.11706 0.65053 0.69284 1.00000
  O7 O 0.19010 0.15052 0.69284 1.00000
  O8 O 0.88294 0.34947 0.30716 1.00000
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