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Yb6MoO12

Alexandria ALEX

Alex-ID: agm005221304 · Space group: P-1 (#2)

Basic Information

Formula
Yb6MoO12
Alex-ID
agm005221304
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
346.70
ų
Cell a
9.8529
Å
Cell b
8.3540
Å
Cell c
8.7139
Å
α angle
138.11
°
β angle
117.14
°
γ angle
46.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb6MoO12
Yb
6.00 · 31.6%
Mo
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2674
eV/atom
Formation energy
-2.7512
eV/atom
Corrected total energy
-131.7573
eV
Raw total energy
-119.7988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
86.0349
Total magnetisation
-0.8187
μB

Additional Information

Prototype ID

AB6C12_738_spg2

Decomposition

Yb2O3 YbO6 YbMoO4

Computed at

2024-10-14 21:47:09

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: agm005221304).

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 agm005221304
data_agm005221304
_cell_length_a     9.85288
_cell_length_b     8.35405
_cell_length_c     8.71389
_cell_angle_alpha  138.10890
_cell_angle_beta   117.14353
_cell_angle_gamma  46.75156
_cell_volume       346.69883
_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
  Yb1 Yb 0.11995 0.80324 0.25571 1.00000
  Yb2 Yb 0.88005 0.19676 0.74429 1.00000
  Yb3 Yb 0.64755 0.09485 0.23237 1.00000
  Yb4 Yb 0.35245 0.90515 0.76763 1.00000
  Yb5 Yb 0.94252 0.52542 0.68524 1.00000
  Yb6 Yb 0.05748 0.47458 0.31476 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92838 0.82431 0.68208 1.00000
  O2 O 0.07162 0.17569 0.31792 1.00000
  O3 O 0.17724 0.61530 0.90179 1.00000
  O4 O 0.82276 0.38470 0.09821 1.00000
  O5 O 0.82870 0.00481 0.06828 1.00000
  O6 O 0.17130 0.99519 0.93172 1.00000
  O7 O 0.66490 0.65822 0.85503 1.00000
  O8 O 0.33510 0.34178 0.14497 1.00000
  O9 O 0.66936 0.53708 0.60821 1.00000
  O10 O 0.33064 0.46292 0.39179 1.00000
  O11 O 0.89707 0.86221 0.34742 1.00000
  O12 O 0.10293 0.13779 0.65258 1.00000
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