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Li2Y3Ho(SbO6)2

Alexandria ALEX

Alex-ID: agm010779635 · Space group: P1 (#1)

Basic Information

Formula
Li2Y3Ho(SbO6)2
Alex-ID
agm010779635
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.99
ų
Cell a
5.3937
Å
Cell b
5.6842
Å
Cell c
8.0294
Å
α angle
89.97
°
β angle
92.20
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Y3Ho(SbO6)2
Li
2.00 · 10.0%
Y
3.00 · 15.0%
Ho
1.00 · 5.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-3.0676
eV/atom
Corrected total energy
-156.8897
eV
Raw total energy
-148.4623
eV

Electronic Structure

Indirect band gap
3.9170
eV
Direct band gap
4.0679
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ho3SbO7 Y3SbO7 Li3SbO4

Computed at

2024-05-02 22:55:31.896858

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: agm010779635).

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 agm010779635
data_agm010779635
_cell_length_a     5.39368
_cell_length_b     5.68423
_cell_length_c     8.02944
_cell_angle_alpha  89.96605
_cell_angle_beta   92.19865
_cell_angle_gamma  89.98606
_cell_volume       245.99264
_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 0.50190 0.99916 0.49823 1.00000
  Li2 Li 0.99698 0.49945 0.00334 1.00000
  Y1 Y 0.52971 0.56556 0.74347 1.00000
  Y2 Y 0.97024 0.06508 0.75612 1.00000
  Y3 Y 0.47029 0.43406 0.25680 1.00000
  Ho1 Ho 0.03151 0.93429 0.24333 1.00000
  Sb1 Sb 0.99931 0.50016 0.49908 1.00000
  Sb2 Sb 0.50091 0.99965 0.00084 1.00000
  O1 O 0.86568 0.56323 0.26680 1.00000
  O2 O 0.36572 0.93892 0.76852 1.00000
  O3 O 0.13406 0.43855 0.73122 1.00000
  O4 O 0.63869 0.06098 0.23236 1.00000
  O5 O 0.70210 0.30955 0.55606 1.00000
  O6 O 0.20424 0.19040 0.05918 1.00000
  O7 O 0.29486 0.69250 0.44160 1.00000
  O8 O 0.79698 0.80850 0.94291 1.00000
  O9 O 0.81534 0.78704 0.57845 1.00000
  O10 O 0.31553 0.71396 0.08014 1.00000
  O11 O 0.18205 0.21188 0.42019 1.00000
  O12 O 0.68390 0.28707 0.92137 1.00000
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