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Y3Ho(Mo2O7)2

Alexandria ALEX

Alex-ID: agm021013716 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y3Ho(Mo2O7)2
Alex-ID
agm021013716
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
283.02
ų
Cell a
7.3196
Å
Cell b
7.3196
Å
Cell c
7.3196
Å
α angle
60.91
°
β angle
60.91
°
γ angle
60.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho(Mo2O7)2
Y
3.00 · 13.6%
Ho
1.00 · 4.5%
Mo
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-2.9899
eV/atom
Corrected total energy
-202.4851
eV
Raw total energy
-178.5290
eV

Electronic Structure

Indirect band gap
0.2342
eV
Direct band gap
0.2395
eV
DOS at Fermi level
1.6586
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

Y3MoO6 Y3MoO7 Ho3MoO6 MoO2

Computed at

2024-12-03 19:06:35

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: agm021013716).

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 agm021013716
data_agm021013716
_cell_length_a     7.31964
_cell_length_b     7.31964
_cell_length_c     7.31964
_cell_angle_alpha  60.91458
_cell_angle_beta   60.91458
_cell_angle_gamma  60.91458
_cell_volume       283.01898
_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
  Ho1 Ho 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 0.33271 0.90591 0.33271 1.00000
  O2 O 0.90464 0.35239 0.90464 1.00000
  O3 O 0.33271 0.33271 0.90591 1.00000
  O4 O 0.90464 0.90464 0.35239 1.00000
  O5 O 0.35239 0.90464 0.90464 1.00000
  O6 O 0.90591 0.33271 0.33271 1.00000
  O7 O 0.66729 0.09409 0.66729 1.00000
  O8 O 0.09536 0.64761 0.09536 1.00000
  O9 O 0.66729 0.66729 0.09409 1.00000
  O10 O 0.09536 0.09536 0.64761 1.00000
  O11 O 0.64761 0.09536 0.09536 1.00000
  O12 O 0.09409 0.66729 0.66729 1.00000
  O13 O 0.37620 0.37620 0.37620 1.00000
  O14 O 0.62380 0.62380 0.62380 1.00000
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