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YLuO4

Alexandria ALEX

Alex-ID: agm002298326 · Space group: Cm (#8)

Basic Information

Formula
YLuO4
Alex-ID
agm002298326
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.27
ų
Cell a
3.8684
Å
Cell b
3.6669
Å
Cell c
6.9563
Å
α angle
74.72
°
β angle
61.51
°
γ angle
61.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YLuO4
Y
1.00 · 16.7%
Lu
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-3.4621
eV/atom
Corrected total energy
-51.5895
eV
Raw total energy
-48.7803
eV

Electronic Structure

Indirect band gap
3.6418
eV
Direct band gap
3.6464
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_646_spg8

Decomposition

LuO2 YO2

Computed at

2018-09-12 21:24:42

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: agm002298326).

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 agm002298326
data_agm002298326
_cell_length_a     3.86836
_cell_length_b     3.66690
_cell_length_c     6.95634
_cell_angle_alpha  74.71778
_cell_angle_beta   61.50737
_cell_angle_gamma  61.70591
_cell_volume       76.27267
_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 0.38442 0.56878 0.47801 1.00000
  Lu1 Lu 0.11656 0.93082 0.02180 1.00000
  O1 O 0.69389 0.60402 0.09809 1.00000
  O2 O 0.50329 0.34466 0.80739 1.00000
  O3 O 0.98460 0.15469 0.70607 1.00000
  O4 O 0.81725 0.89703 0.38864 1.00000
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