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Y2O3

Alexandria ALEX

Alex-ID: agm003239671 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Y2O3
Alex-ID
agm003239671
Elements
2
Sites
30
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
431.99
ų
Cell a
3.5017
Å
Cell b
8.6104
Å
Cell c
14.4955
Å
α angle
81.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2O3
Y
12.00 · 40.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-3.9227
eV/atom
Corrected total energy
-284.4859
eV
Raw total energy
-271.8446
eV

Electronic Structure

Indirect band gap
3.5916
eV
Direct band gap
3.5916
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_20_spg11

Decomposition

Y2O3

Computed at

2021-12-16 04:03:43.153317

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: agm003239671).

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 agm003239671
data_agm003239671
_cell_length_a     3.50167
_cell_length_b     8.61039
_cell_length_c     14.49553
_cell_angle_alpha  81.27528
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.99426
_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
  Y1 Y 0.25000 0.81705 0.00806 1.00000
  Y2 Y 0.25000 0.45481 0.11565 1.00000
  Y3 Y 0.75000 0.81874 0.21879 1.00000
  Y4 Y 0.75000 0.18035 0.28406 1.00000
  Y5 Y 0.25000 0.50349 0.39343 1.00000
  Y6 Y 0.25000 0.86871 0.43598 1.00000
  Y7 Y 0.75000 0.13129 0.56402 1.00000
  Y8 Y 0.75000 0.49651 0.60657 1.00000
  Y9 Y 0.25000 0.81965 0.71594 1.00000
  Y10 Y 0.25000 0.18126 0.78121 1.00000
  Y11 Y 0.75000 0.54519 0.88435 1.00000
  Y12 Y 0.75000 0.18295 0.99194 1.00000
  O1 O 0.75000 0.62047 0.03092 1.00000
  O2 O 0.75000 0.28239 0.13078 1.00000
  O3 O 0.75000 0.93726 0.07103 1.00000
  O4 O 0.25000 0.68089 0.18332 1.00000
  O5 O 0.25000 0.34470 0.28398 1.00000
  O6 O 0.25000 0.98543 0.27127 1.00000
  O7 O 0.75000 0.03218 0.42651 1.00000
  O8 O 0.75000 0.70003 0.37031 1.00000
  O9 O 0.75000 0.37290 0.46561 1.00000
  O10 O 0.25000 0.62710 0.53439 1.00000
  O11 O 0.25000 0.29997 0.62969 1.00000
  O12 O 0.25000 0.96782 0.57349 1.00000
  O13 O 0.75000 0.01457 0.72873 1.00000
  O14 O 0.75000 0.65530 0.71602 1.00000
  O15 O 0.75000 0.31911 0.81668 1.00000
  O16 O 0.25000 0.06274 0.92897 1.00000
  O17 O 0.25000 0.71761 0.86922 1.00000
  O18 O 0.25000 0.37953 0.96908 1.00000
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