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LiYHf

Alexandria ALEX

Alex-ID: agm003097136 · Space group: R-3m (#166)

Basic Information

Formula
LiYHf
Alex-ID
agm003097136
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.59
ų
Cell a
15.7677
Å
Cell b
3.3444
Å
Cell c
3.3434
Å
α angle
119.99
°
β angle
83.96
°
γ angle
95.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYHf
Y
2.00 · 33.3%
Hf
2.00 · 33.3%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
0.1056
eV/atom
Corrected total energy
-36.0273
eV
Raw total energy
-36.0273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
7.4318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1409_spg8

Decomposition

Li Y Hf

Computed at

2015-06-14 14:58:07

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: agm003097136).

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 agm003097136
data_agm003097136
_cell_length_a     15.76765
_cell_length_b     3.34440
_cell_length_c     3.34342
_cell_angle_alpha  119.98687
_cell_angle_beta   83.95639
_cell_angle_gamma  95.98525
_cell_volume       151.58678
_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 0.25313 0.08748 0.91579 1.00000
  Y2 Y 0.74687 0.91252 0.08421 1.00000
  Hf1 Hf 0.42258 0.80854 0.19237 1.00000
  Hf2 Hf 0.57742 0.19146 0.80763 1.00000
  Li1 Li 0.92456 0.30593 0.69180 1.00000
  Li2 Li 0.07544 0.69407 0.30820 1.00000
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