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Li2HfBe2

Alexandria ALEX

Alex-ID: agm002930173 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2HfBe2
Alex-ID
agm002930173
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
70.93
ų
Cell a
3.4924
Å
Cell b
3.4924
Å
Cell c
6.3177
Å
α angle
73.95
°
β angle
73.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HfBe2
Be
2.00 · 40.0%
Hf
1.00 · 20.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3212
eV/atom
Formation energy
0.2053
eV/atom
Corrected total energy
-20.2072
eV
Raw total energy
-20.2072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Li HfBe5 Hf

Computed at

2016-12-07 13:30:55

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: agm002930173).

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 agm002930173
data_agm002930173
_cell_length_a     3.49242
_cell_length_b     3.49242
_cell_length_c     6.31772
_cell_angle_alpha  73.95463
_cell_angle_beta   73.95463
_cell_angle_gamma  90.00000
_cell_volume       70.92633
_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
  Be1 Be 0.40930 0.40930 0.18141 1.00000
  Be2 Be 0.59070 0.59070 0.81859 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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