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Yb2Al

Alexandria ALEX

Alex-ID: agm002250697 · Space group: I4/mcm (#140)

Basic Information

Formula
Yb2Al
Alex-ID
agm002250697
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
191.70
ų
Cell a
6.3135
Å
Cell b
6.3135
Å
Cell c
6.3167
Å
α angle
106.05
°
β angle
106.05
°
γ angle
116.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2Al
Yb
4.00 · 66.7%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
-0.0935
eV/atom
Corrected total energy
-14.1561
eV
Raw total energy
-14.1561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.9696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Yb3Al YbAl2

Computed at

2018-09-07 15:24:04

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: agm002250697).

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 agm002250697
data_agm002250697
_cell_length_a     6.31347
_cell_length_b     6.31347
_cell_length_c     6.31670
_cell_angle_alpha  106.04964
_cell_angle_beta   106.04960
_cell_angle_gamma  116.50777
_cell_volume       191.70268
_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
  Yb1 Yb 0.82171 0.32174 0.14356 1.00000
  Yb2 Yb 0.17826 0.67829 0.85644 1.00000
  Yb3 Yb 0.67851 0.82149 0.50000 1.00000
  Yb4 Yb 0.32147 0.17853 0.50000 1.00000
  Al1 Al 0.75014 0.74986 0.00000 1.00000
  Al2 Al 0.24984 0.25016 1.00000 1.00000
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