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HEAS Data Platform · Materials Science Database

YbIn2Ni

Alexandria ALEX

Alex-ID: agm002227166 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
YbIn2Ni
Alex-ID
agm002227166
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.40
ų
Cell a
4.3359
Å
Cell b
5.4809
Å
Cell c
7.7672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbIn2Ni
Ni
2.00 · 25.0%
Yb
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4144
eV/atom
Corrected total energy
-29.0132
eV
Raw total energy
-29.0132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
3.2375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

YbIn2Ni

Computed at

2018-07-04 06:12:31

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: agm002227166).

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 agm002227166
data_agm002227166
_cell_length_a     4.33586
_cell_length_b     5.48092
_cell_length_c     7.76720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.39852
_cell_volume       169.40441
_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
  Ni1 Ni 0.78088 0.56359 0.75000 1.00000
  Ni2 Ni 0.21912 0.43641 0.25000 1.00000
  Yb1 Yb 0.06295 0.12469 0.75000 1.00000
  Yb2 Yb 0.93705 0.87531 0.25000 1.00000
  In1 In 0.35151 0.70338 0.94720 1.00000
  In2 In 0.64849 0.29662 0.05280 1.00000
  In3 In 0.64849 0.29662 0.44720 1.00000
  In4 In 0.35151 0.70338 0.55280 1.00000
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