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Yb(Al2Ni)4

Alexandria ALEX

Alex-ID: agm077738409 · Space group: I4/mmm (#139)

Basic Information

Formula
Yb(Al2Ni)4
Alex-ID
agm077738409
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.23
ų
Cell a
6.5938
Å
Cell b
6.5938
Å
Cell c
6.5938
Å
α angle
98.55
°
β angle
98.55
°
γ angle
134.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb(Al2Ni)4
Yb
1.00 · 7.7%
Al
8.00 · 61.5%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.5597
eV/atom
Corrected total energy
-61.9015
eV
Raw total energy
-61.9015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
16.5351
Total magnetisation
-0.1823
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Yb2(Al3Ni)3 Al4Ni3 Al3Ni2

Computed at

2025-03-09 10:26:50

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: agm077738409).

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 agm077738409
data_agm077738409
_cell_length_a     6.59377
_cell_length_b     6.59377
_cell_length_c     6.59377
_cell_angle_alpha  98.55220
_cell_angle_beta   98.55220
_cell_angle_gamma  134.63430
_cell_volume       188.22564
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.72196 0.22196 1.00000
  Al2 Al 0.50000 0.27804 0.77804 1.00000
  Al3 Al 0.27804 0.50000 0.77804 1.00000
  Al4 Al 0.72196 0.50000 0.22196 1.00000
  Al5 Al 0.00000 0.34316 0.34316 1.00000
  Al6 Al 0.00000 0.65684 0.65684 1.00000
  Al7 Al 0.65684 0.00000 0.65684 1.00000
  Al8 Al 0.34316 0.00000 0.34316 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
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