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HEAS Data Platform · Materials Science Database

Y12Cr3O5

Alexandria ALEX

Alex-ID: agm001817773 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Y12Cr3O5
Alex-ID
agm001817773
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,879.38
ų
Cell a
13.4652
Å
Cell b
13.4652
Å
Cell c
13.4652
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y12Cr3O5
Cr
12.00 · 15.0%
O
20.00 · 25.0%
Y
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2173
eV/atom
Formation energy
-1.4385
eV/atom
Corrected total energy
-639.9539
eV
Raw total energy
-601.7520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.7217
Total magnetisation
39.9198
μB

Additional Information

Prototype ID

A3B5C12_39_spg230

Decomposition

Y2O3 Y Cr

Computed at

2021-07-24 18:44:20.263276

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: agm001817773).

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 agm001817773
data_agm001817773
_cell_length_a     13.46518
_cell_length_b     13.46518
_cell_length_c     13.46518
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1879.37944
_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
  Cr1 Cr 0.75000 0.37500 0.12500 1.00000
  Cr2 Cr 0.87500 0.75000 0.12500 1.00000
  Cr3 Cr 0.37500 0.75000 0.62500 1.00000
  Cr4 Cr 0.25000 0.12500 0.37500 1.00000
  Cr5 Cr 0.87500 0.12500 0.25000 1.00000
  Cr6 Cr 0.37500 0.62500 0.25000 1.00000
  Cr7 Cr 0.62500 0.37500 0.75000 1.00000
  Cr8 Cr 0.12500 0.87500 0.75000 1.00000
  Cr9 Cr 0.75000 0.87500 0.62500 1.00000
  Cr10 Cr 0.62500 0.25000 0.37500 1.00000
  Cr11 Cr 0.12500 0.25000 0.87500 1.00000
  Cr12 Cr 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  Y1 Y 0.69809 0.10742 0.01038 1.00000
  Y2 Y 0.31228 0.51038 0.40295 1.00000
  Y3 Y 0.98962 0.39258 0.30191 1.00000
  Y4 Y 0.51038 0.19809 0.10742 1.00000
  Y5 Y 0.59067 0.69809 0.68772 1.00000
  Y6 Y 0.98962 0.59705 0.18772 1.00000
  Y7 Y 0.31228 0.80191 0.40933 1.00000
  Y8 Y 0.09705 0.90933 0.10742 1.00000
  Y9 Y 0.59705 0.98962 0.68772 1.00000
  Y10 Y 0.69809 0.59067 0.18772 1.00000
  Y11 Y 0.80191 0.48962 0.39258 1.00000
  Y12 Y 0.81228 0.90295 0.01038 1.00000
  Y13 Y 0.10742 0.69809 0.51038 1.00000
  Y14 Y 0.39258 0.40295 0.09067 1.00000
  Y15 Y 0.09067 0.90295 0.39258 1.00000
  Y16 Y 0.40933 0.10742 0.59705 1.00000
  Y17 Y 0.09067 0.18772 0.19809 1.00000
  Y18 Y 0.48962 0.68772 0.09705 1.00000
  Y19 Y 0.81228 0.90933 0.30191 1.00000
  Y20 Y 0.10742 0.40933 0.09705 1.00000
  Y21 Y 0.39258 0.98962 0.80191 1.00000
  Y22 Y 0.59705 0.60742 0.40933 1.00000
  Y23 Y 0.90295 0.81228 0.51038 1.00000
  Y24 Y 0.80191 0.31228 0.90933 1.00000
  Y25 Y 0.40295 0.39258 0.59067 1.00000
  Y26 Y 0.09705 0.18772 0.48962 1.00000
  Y27 Y 0.19809 0.68772 0.09067 1.00000
  Y28 Y 0.18772 0.09067 0.69809 1.00000
  Y29 Y 0.60742 0.01038 0.19809 1.00000
  Y30 Y 0.89258 0.59067 0.90295 1.00000
  Y31 Y 0.51038 0.31228 0.90295 1.00000
  Y32 Y 0.59067 0.89258 0.40295 1.00000
  Y33 Y 0.90933 0.81228 0.80191 1.00000
  Y34 Y 0.90933 0.09705 0.60742 1.00000
  Y35 Y 0.89258 0.30191 0.48962 1.00000
  Y36 Y 0.18772 0.09705 0.98962 1.00000
  Y37 Y 0.60742 0.59705 0.90933 1.00000
  Y38 Y 0.40295 0.01038 0.31228 1.00000
  Y39 Y 0.30191 0.40933 0.81228 1.00000
  Y40 Y 0.19809 0.51038 0.60742 1.00000
  Y41 Y 0.90295 0.09067 0.89258 1.00000
  Y42 Y 0.68772 0.19809 0.59067 1.00000
  Y43 Y 0.48962 0.80191 0.89258 1.00000
  Y44 Y 0.01038 0.40295 0.81228 1.00000
  Y45 Y 0.40933 0.30191 0.31228 1.00000
  Y46 Y 0.01038 0.60742 0.69809 1.00000
  Y47 Y 0.68772 0.48962 0.59705 1.00000
  Y48 Y 0.30191 0.89258 0.98962 1.00000
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