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Yb2PdWO6

Alexandria ALEX

Alex-ID: agm002365833 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Yb2PdWO6
Alex-ID
agm002365833
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.96
ų
Cell a
6.2693
Å
Cell b
5.8330
Å
Cell c
5.8314
Å
α angle
125.10
°
β angle
131.19
°
γ angle
74.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2PdWO6
O
6.00 · 60.0%
Yb
2.00 · 20.0%
Pd
1.00 · 10.0%
W
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5930
eV/atom
Corrected total energy
-76.8775
eV
Raw total energy
-68.3128
eV

Electronic Structure

Indirect band gap
1.4503
eV
Direct band gap
1.4628
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_32_spg12

Decomposition

Yb2PdWO6

Computed at

2019-02-16 22:00:05

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: agm002365833).

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 agm002365833
data_agm002365833
_cell_length_a     6.26929
_cell_length_b     5.83298
_cell_length_c     5.83141
_cell_angle_alpha  125.09960
_cell_angle_beta   131.19146
_cell_angle_gamma  74.73635
_cell_volume       128.96199
_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
  O1 O 0.67282 0.66747 0.50933 1.00000
  O2 O 0.32709 0.33258 0.49064 1.00000
  O3 O 0.81257 0.67541 0.13639 1.00000
  O4 O 0.32738 0.83657 0.99492 1.00000
  O5 O 0.18741 0.32425 0.86328 1.00000
  O6 O 0.67268 0.16346 0.00520 1.00000
  Yb1 Yb 0.29431 0.76397 0.53034 1.00000
  Yb2 Yb 0.70567 0.23624 0.46988 1.00000
  Pd1 Pd 0.99999 0.00002 0.00002 1.00000
  W1 W 0.50000 0.50000 0.00001 1.00000
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