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Yb3Co2Ni7

Alexandria ALEX

Alex-ID: agm101396409 · Space group: R-3m (#166)

Basic Information

Formula
Yb3Co2Ni7
Alex-ID
agm101396409
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.36
ų
Cell a
8.5870
Å
Cell b
8.5870
Å
Cell c
8.5870
Å
α angle
33.77
°
β angle
33.77
°
γ angle
33.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Co2Ni7
Yb
3.00 · 25.0%
Co
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.2196
eV/atom
Corrected total energy
-61.9473
eV
Raw total energy
-61.9473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.3536
Total magnetisation
6.2193
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

YbNi3 Co YbNi2

Computed at

2025-05-15 22:11:16

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: agm101396409).

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 agm101396409
data_agm101396409
_cell_length_a     8.58699
_cell_length_b     8.58699
_cell_length_c     8.58699
_cell_angle_alpha  33.77413
_cell_angle_beta   33.77413
_cell_angle_gamma  33.77413
_cell_volume       174.36002
_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
  Yb2 Yb 0.85951 0.85951 0.85951 1.00000
  Yb3 Yb 0.14049 0.14049 0.14049 1.00000
  Co1 Co 0.66761 0.66761 0.66761 1.00000
  Co2 Co 0.33239 0.33239 0.33239 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.42027 0.42027 0.91737 1.00000
  Ni3 Ni 0.91737 0.42027 0.42027 1.00000
  Ni4 Ni 0.42027 0.91737 0.42027 1.00000
  Ni5 Ni 0.57973 0.57973 0.08263 1.00000
  Ni6 Ni 0.57973 0.08263 0.57973 1.00000
  Ni7 Ni 0.08263 0.57973 0.57973 1.00000
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