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HEAS Data Platform · Materials Science Database

Yb3Al3Cr2O12

Alexandria ALEX

Alex-ID: agm003265014 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Yb3Al3Cr2O12
Alex-ID
agm003265014
Elements
4
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
914.37
ų
Cell a
10.5905
Å
Cell b
10.5905
Å
Cell c
10.5905
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Al3Cr2O12
Yb
12.00 · 15.0%
Al
12.00 · 15.0%
Cr
8.00 · 10.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-3.0198
eV/atom
Corrected total energy
-619.8242
eV
Raw total energy
-570.0102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
123.7794
Total magnetisation
4.2276
μB

Additional Information

Prototype ID

A2B3C3D12_2_spg230

Decomposition

YbCrO3 Yb3Al5O12 Al2O3

Computed at

2021-12-17 18:11:04.581268

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: agm003265014).

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 agm003265014
data_agm003265014
_cell_length_a     10.59046
_cell_length_b     10.59046
_cell_length_c     10.59046
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       914.37056
_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 0.25000 0.37500 0.12500 1.00000
  Yb2 Yb 0.75000 0.62500 0.87500 1.00000
  Yb3 Yb 0.75000 0.12500 0.37500 1.00000
  Yb4 Yb 0.12500 0.25000 0.37500 1.00000
  Yb5 Yb 0.37500 0.75000 0.12500 1.00000
  Yb6 Yb 0.25000 0.87500 0.62500 1.00000
  Yb7 Yb 0.87500 0.75000 0.62500 1.00000
  Yb8 Yb 0.62500 0.25000 0.87500 1.00000
  Yb9 Yb 0.37500 0.12500 0.25000 1.00000
  Yb10 Yb 0.62500 0.87500 0.75000 1.00000
  Yb11 Yb 0.12500 0.37500 0.75000 1.00000
  Yb12 Yb 0.87500 0.62500 0.25000 1.00000
  Al1 Al 0.25000 0.62500 0.37500 1.00000
  Al2 Al 0.75000 0.37500 0.62500 1.00000
  Al3 Al 0.75000 0.87500 0.12500 1.00000
  Al4 Al 0.37500 0.25000 0.62500 1.00000
  Al5 Al 0.62500 0.75000 0.37500 1.00000
  Al6 Al 0.25000 0.12500 0.87500 1.00000
  Al7 Al 0.12500 0.75000 0.87500 1.00000
  Al8 Al 0.87500 0.25000 0.12500 1.00000
  Al9 Al 0.62500 0.37500 0.25000 1.00000
  Al10 Al 0.37500 0.62500 0.75000 1.00000
  Al11 Al 0.87500 0.12500 0.75000 1.00000
  Al12 Al 0.12500 0.87500 0.25000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Cr4 Cr 0.50000 0.00000 0.00000 1.00000
  Cr5 Cr 0.50000 0.50000 0.00000 1.00000
  Cr6 Cr 0.50000 0.50000 0.50000 1.00000
  Cr7 Cr 0.00000 0.00000 0.50000 1.00000
  Cr8 Cr 0.00000 0.50000 0.00000 1.00000
  O1 O 0.47980 0.38095 0.29707 1.00000
  O2 O 0.52020 0.61905 0.70293 1.00000
  O3 O 0.58388 0.18273 0.20293 1.00000
  O4 O 0.91612 0.11905 0.59884 1.00000
  O5 O 0.29707 0.47980 0.38095 1.00000
  O6 O 0.31727 0.91612 0.29707 1.00000
  O7 O 0.41612 0.81727 0.79707 1.00000
  O8 O 0.08388 0.88095 0.40116 1.00000
  O9 O 0.70293 0.52020 0.61905 1.00000
  O10 O 0.68273 0.08388 0.70293 1.00000
  O11 O 0.02020 0.31727 0.90116 1.00000
  O12 O 0.20293 0.58388 0.18273 1.00000
  O13 O 0.11905 0.02020 0.20293 1.00000
  O14 O 0.97980 0.68273 0.09884 1.00000
  O15 O 0.79707 0.41612 0.81727 1.00000
  O16 O 0.88095 0.97980 0.79707 1.00000
  O17 O 0.59884 0.91612 0.11905 1.00000
  O18 O 0.18273 0.47980 0.59884 1.00000
  O19 O 0.40116 0.08388 0.88095 1.00000
  O20 O 0.81727 0.52020 0.40116 1.00000
  O21 O 0.90116 0.02020 0.31727 1.00000
  O22 O 0.38095 0.58388 0.90116 1.00000
  O23 O 0.09884 0.97980 0.68273 1.00000
  O24 O 0.61905 0.41612 0.09884 1.00000
  O25 O 0.38095 0.29707 0.47980 1.00000
  O26 O 0.58388 0.90116 0.38095 1.00000
  O27 O 0.61905 0.70293 0.52020 1.00000
  O28 O 0.41612 0.09884 0.61905 1.00000
  O29 O 0.11905 0.59884 0.91612 1.00000
  O30 O 0.02020 0.20293 0.11905 1.00000
  O31 O 0.88095 0.40116 0.08388 1.00000
  O32 O 0.97980 0.79707 0.88095 1.00000
  O33 O 0.31727 0.90116 0.02020 1.00000
  O34 O 0.91612 0.29707 0.31727 1.00000
  O35 O 0.68273 0.09884 0.97980 1.00000
  O36 O 0.08388 0.70293 0.68273 1.00000
  O37 O 0.18273 0.20293 0.58388 1.00000
  O38 O 0.47980 0.59884 0.18273 1.00000
  O39 O 0.81727 0.79707 0.41612 1.00000
  O40 O 0.52020 0.40116 0.81727 1.00000
  O41 O 0.29707 0.31727 0.91612 1.00000
  O42 O 0.70293 0.68273 0.08388 1.00000
  O43 O 0.20293 0.11905 0.02020 1.00000
  O44 O 0.79707 0.88095 0.97980 1.00000
  O45 O 0.90116 0.38095 0.58388 1.00000
  O46 O 0.09884 0.61905 0.41612 1.00000
  O47 O 0.59884 0.18273 0.47980 1.00000
  O48 O 0.40116 0.81727 0.52020 1.00000
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