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LiYBi2O5

Alexandria ALEX

Alex-ID: agm005150156 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiYBi2O5
Alex-ID
agm005150156
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
269.36
ų
Cell a
3.4441
Å
Cell b
7.4978
Å
Cell c
10.7177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYBi2O5
Li
2.00 · 11.1%
Y
2.00 · 11.1%
Bi
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-2.3081
eV/atom
Corrected total energy
-123.4053
eV
Raw total energy
-116.3824
eV

Electronic Structure

Indirect band gap
2.1603
eV
Direct band gap
2.1603
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Bi2O3 LiBiO2 Y2O3

Computed at

2023-01-09 15:13:56.590182

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: agm005150156).

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 agm005150156
data_agm005150156
_cell_length_a     3.44409
_cell_length_b     7.49775
_cell_length_c     10.71766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.27791
_cell_volume       269.36260
_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
  Li1 Li 0.50219 0.00437 0.99529 1.00000
  Li2 Li 0.49781 0.99563 0.49529 1.00000
  Y1 Y 0.79394 0.58787 0.48706 1.00000
  Y2 Y 0.20606 0.41213 0.98706 1.00000
  Bi1 Bi 0.89855 0.79710 0.75797 1.00000
  Bi2 Bi 0.13841 0.27682 0.68588 1.00000
  Bi3 Bi 0.10145 0.20290 0.25797 1.00000
  Bi4 Bi 0.86159 0.72318 0.18588 1.00000
  O1 O 0.36096 0.72193 0.04477 1.00000
  O2 O 0.69802 0.39603 0.85247 1.00000
  O3 O 0.49052 0.98104 0.79988 1.00000
  O4 O 0.28406 0.56811 0.63644 1.00000
  O5 O 0.94005 0.88011 0.56421 1.00000
  O6 O 0.63904 0.27807 0.54477 1.00000
  O7 O 0.30198 0.60397 0.35247 1.00000
  O8 O 0.50948 0.01896 0.29988 1.00000
  O9 O 0.71594 0.43189 0.13644 1.00000
  O10 O 0.05995 0.11989 0.06421 1.00000
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