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Yb3Y9Al20O48

Alexandria ALEX

Alex-ID: agm006233229 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Yb3Y9Al20O48
Alex-ID
agm006233229
Elements
4
Sites
80
Space group
C2 (#5)
Crystal system
monoclinic
Volume
890.62
ų
Cell a
10.4975
Å
Cell b
10.4975
Å
Cell c
12.1177
Å
α angle
54.75
°
β angle
54.75
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Y9Al20O48
Yb
3.00 · 3.8%
Y
9.00 · 11.3%
Al
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-3.6061
eV/atom
Corrected total energy
-664.1364
eV
Raw total energy
-630.4264
eV

Electronic Structure

Indirect band gap
0.0459
eV
Direct band gap
0.0882
eV
DOS at Fermi level
25.7235
Total magnetisation
3.1746
μB

Additional Information

Prototype ID

A3B9C20D48_0_spg5

Decomposition

Yb3Al5O12 Y3Al5O12

Computed at

2024-10-23 21:53:52

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: agm006233229).

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 agm006233229
data_agm006233229
_cell_length_a     10.49749
_cell_length_b     10.49749
_cell_length_c     12.11770
_cell_angle_alpha  54.75359
_cell_angle_beta   54.75359
_cell_angle_gamma  70.53831
_cell_volume       890.62081
_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 0.75017 0.74962 0.37492 1.00000
  Yb2 Yb 0.25038 0.24983 0.62508 1.00000
  Yb3 Yb 0.62463 0.37537 0.50000 1.00000
  Y1 Y 0.87526 0.12474 0.00000 1.00000
  Y2 Y 0.62449 0.12523 0.37528 1.00000
  Y3 Y 0.87477 0.37551 0.62472 1.00000
  Y4 Y 0.24995 0.24994 0.12509 1.00000
  Y5 Y 0.75006 0.75005 0.87491 1.00000
  Y6 Y 0.37500 0.62500 0.00000 1.00000
  Y7 Y 0.12494 0.87506 0.50000 1.00000
  Y8 Y 0.37501 0.87499 0.12506 1.00000
  Y9 Y 0.12501 0.62499 0.87494 1.00000
  Al1 Al 0.74995 0.74984 0.12524 1.00000
  Al2 Al 0.25016 0.25005 0.87476 1.00000
  Al3 Al 0.87461 0.12539 0.50000 1.00000
  Al4 Al 0.62516 0.37484 0.00000 1.00000
  Al5 Al 0.37489 0.87495 0.62490 1.00000
  Al6 Al 0.12505 0.62511 0.37510 1.00000
  Al7 Al 0.24990 0.24984 0.37548 1.00000
  Al8 Al 0.75016 0.75010 0.62452 1.00000
  Al9 Al 0.12512 0.87488 0.00000 1.00000
  Al10 Al 0.37498 0.62502 0.50000 1.00000
  Al11 Al 0.62494 0.12518 0.87484 1.00000
  Al12 Al 0.87482 0.37506 0.12516 1.00000
  Al13 Al 0.50034 0.49968 0.74958 1.00000
  Al14 Al 0.99990 1.00000 0.24965 1.00000
  Al15 Al 0.50032 0.49966 0.25042 1.00000
  Al16 Al 0.00000 0.00010 0.75035 1.00000
  Al17 Al 0.99974 0.50026 0.25047 1.00000
  Al18 Al 0.49974 0.00026 0.74953 1.00000
  Al19 Al 0.50008 0.99977 0.25049 1.00000
  Al20 Al 0.00023 0.49992 0.74951 1.00000
  O1 O 0.80067 0.59803 0.26977 1.00000
  O2 O 0.70069 0.90184 0.16791 1.00000
  O3 O 0.40197 0.19933 0.73023 1.00000
  O4 O 0.09816 0.29931 0.83209 1.00000
  O5 O 0.68005 0.11845 0.54928 1.00000
  O6 O 0.88155 0.31995 0.45072 1.00000
  O7 O 0.61840 0.17945 0.15104 1.00000
  O8 O 0.82055 0.38160 0.84896 1.00000
  O9 O 0.51856 0.92013 0.42911 1.00000
  O10 O 0.41993 0.01837 0.63230 1.00000
  O11 O 0.98163 0.58007 0.36770 1.00000
  O12 O 0.07987 0.48144 0.57089 1.00000
  O13 O 0.19910 0.40094 0.23052 1.00000
  O14 O 0.30031 0.09887 0.33078 1.00000
  O15 O 0.59906 0.80090 0.76948 1.00000
  O16 O 0.90113 0.69969 0.66922 1.00000
  O17 O 0.32065 0.88130 0.94935 1.00000
  O18 O 0.11870 0.67935 0.05065 1.00000
  O19 O 0.38159 0.82046 0.34870 1.00000
  O20 O 0.17954 0.61841 0.65130 1.00000
  O21 O 0.48077 0.08011 0.07079 1.00000
  O22 O 0.58049 0.98091 0.86785 1.00000
  O23 O 0.01909 0.41951 0.13215 1.00000
  O24 O 0.91989 0.51923 0.92921 1.00000
  O25 O 0.48049 0.41971 0.94883 1.00000
  O26 O 0.58029 0.51951 0.05117 1.00000
  O27 O 0.01917 0.08054 0.34900 1.00000
  O28 O 0.91946 0.98083 0.65100 1.00000
  O29 O 0.19969 0.09899 0.07038 1.00000
  O30 O 0.30043 0.40138 0.86858 1.00000
  O31 O 0.59862 0.69957 0.13142 1.00000
  O32 O 0.90101 0.80031 0.92962 1.00000
  O33 O 0.32079 0.61798 0.23092 1.00000
  O34 O 0.11842 0.82072 0.33064 1.00000
  O35 O 0.38202 0.67921 0.76908 1.00000
  O36 O 0.17928 0.88158 0.66936 1.00000
  O37 O 0.51962 0.58153 0.55055 1.00000
  O38 O 0.41847 0.48038 0.44945 1.00000
  O39 O 0.98154 0.92012 0.15066 1.00000
  O40 O 0.07988 0.01846 0.84934 1.00000
  O41 O 0.79946 0.90211 0.42989 1.00000
  O42 O 0.70066 0.59790 0.63156 1.00000
  O43 O 0.40210 0.29934 0.36844 1.00000
  O44 O 0.09789 0.20054 0.57011 1.00000
  O45 O 0.67909 0.38241 0.26853 1.00000
  O46 O 0.88154 0.17967 0.16936 1.00000
  O47 O 0.61759 0.32091 0.73147 1.00000
  O48 O 0.82033 0.11846 0.83064 1.00000
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