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Y3Er(Mo2O7)2

Alexandria ALEX

Alex-ID: agm021024906 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y3Er(Mo2O7)2
Alex-ID
agm021024906
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
282.51
ų
Cell a
7.3151
Å
Cell b
7.3151
Å
Cell c
7.3151
Å
α angle
60.92
°
β angle
60.92
°
γ angle
60.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er(Mo2O7)2
Y
3.00 · 13.6%
Er
1.00 · 4.5%
Mo
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-2.9907
eV/atom
Corrected total energy
-202.4867
eV
Raw total energy
-178.5306
eV

Electronic Structure

Indirect band gap
0.2274
eV
Direct band gap
0.2348
eV
DOS at Fermi level
1.7458
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

Er3MoO6 Y3MoO7 Y3MoO6 MoO2

Computed at

2024-12-19 19:39:53

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: agm021024906).

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 agm021024906
data_agm021024906
_cell_length_a     7.31507
_cell_length_b     7.31507
_cell_length_c     7.31507
_cell_angle_alpha  60.91749
_cell_angle_beta   60.91749
_cell_angle_gamma  60.91749
_cell_volume       282.50691
_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 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  Mo3 Mo 0.00000 0.00000 0.50000 1.00000
  Mo4 Mo 0.50000 0.00000 0.00000 1.00000
  O1 O 0.33290 0.90521 0.33290 1.00000
  O2 O 0.90450 0.35255 0.90450 1.00000
  O3 O 0.33290 0.33290 0.90521 1.00000
  O4 O 0.90450 0.90450 0.35255 1.00000
  O5 O 0.35255 0.90450 0.90450 1.00000
  O6 O 0.90521 0.33290 0.33290 1.00000
  O7 O 0.66710 0.09479 0.66710 1.00000
  O8 O 0.09550 0.64745 0.09550 1.00000
  O9 O 0.66710 0.66710 0.09479 1.00000
  O10 O 0.09550 0.09550 0.64745 1.00000
  O11 O 0.64745 0.09550 0.09550 1.00000
  O12 O 0.09479 0.66710 0.66710 1.00000
  O13 O 0.37665 0.37665 0.37665 1.00000
  O14 O 0.62335 0.62335 0.62335 1.00000
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