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Li17CaY

Alexandria ALEX

Alex-ID: agm005754405 · Space group: R3m (#160)

Basic Information

Formula
Li17CaY
Alex-ID
agm005754405
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
416.31
ų
Cell a
7.5263
Å
Cell b
7.5263
Å
Cell c
7.5263
Å
α angle
82.52
°
β angle
82.52
°
γ angle
82.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li17CaY
Li
17.00 · 89.5%
Ca
1.00 · 5.3%
Y
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-39.9695
eV
Raw total energy
-39.9695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.4311
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

Li Li2Ca Y

Computed at

2023-07-11 16:21:14.989972

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: agm005754405).

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 agm005754405
data_agm005754405
_cell_length_a     7.52627
_cell_length_b     7.52627
_cell_length_c     7.52627
_cell_angle_alpha  82.52085
_cell_angle_beta   82.52084
_cell_angle_gamma  82.52086
_cell_volume       416.31088
_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 0.29549 0.00549 0.70069 1.00000
  Li2 Li 0.70069 0.29549 0.00549 1.00000
  Li3 Li 0.00549 0.70069 0.29549 1.00000
  Li4 Li 0.29549 0.70069 0.00549 1.00000
  Li5 Li 0.00549 0.29549 0.70069 1.00000
  Li6 Li 0.70069 0.00549 0.29549 1.00000
  Li7 Li 0.34701 0.86525 0.34701 1.00000
  Li8 Li 0.34701 0.34701 0.86525 1.00000
  Li9 Li 0.86525 0.34701 0.34701 1.00000
  Li10 Li 0.64035 0.16626 0.64035 1.00000
  Li11 Li 0.64035 0.64035 0.16626 1.00000
  Li12 Li 0.16626 0.64035 0.64035 1.00000
  Li13 Li 0.99470 0.50806 0.99470 1.00000
  Li14 Li 0.99470 0.99470 0.50806 1.00000
  Li15 Li 0.50806 0.99470 0.99470 1.00000
  Li16 Li 0.90250 0.90250 0.90250 1.00000
  Li17 Li 0.10018 0.10018 0.10018 1.00000
  Ca1 Ca 0.65220 0.65220 0.65220 1.00000
  Y1 Y 0.33810 0.33810 0.33810 1.00000
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