Navigation

HEAS Data Platform · Materials Science Database

Y6CoNi

Alexandria ALEX

Alex-ID: agm005265674 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Y6CoNi
Alex-ID
agm005265674
Elements
3
Sites
16
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
420.08
ų
Cell a
6.3418
Å
Cell b
6.9343
Å
Cell c
9.5523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6CoNi
Y
12.00 · 75.0%
Co
2.00 · 12.5%
Ni
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-106.4479
eV
Raw total energy
-106.4479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_201_spg26

Decomposition

Y3Ni Y3Co

Computed at

2023-05-07 02:32:42.402939

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: agm005265674).

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 agm005265674
data_agm005265674
_cell_length_a     6.34185
_cell_length_b     6.93430
_cell_length_c     9.55233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.07582
_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
  Y1 Y 0.06977 0.67560 0.81998 1.00000
  Y2 Y 0.93023 0.17560 0.18002 1.00000
  Y3 Y 0.42661 0.32263 0.31474 1.00000
  Y4 Y 0.57339 0.82263 0.68526 1.00000
  Y5 Y 0.42661 0.32263 0.68526 1.00000
  Y6 Y 0.57339 0.82263 0.31474 1.00000
  Y7 Y 0.06977 0.67560 0.18002 1.00000
  Y8 Y 0.93023 0.17560 0.81998 1.00000
  Y9 Y 0.60958 0.54186 0.00000 1.00000
  Y10 Y 0.39042 0.04186 0.00000 1.00000
  Y11 Y 0.88992 0.46369 0.50000 1.00000
  Y12 Y 0.11008 0.96369 0.50000 1.00000
  Co1 Co 0.79391 0.88857 0.00000 1.00000
  Co2 Co 0.20609 0.38857 0.00000 1.00000
  Ni1 Ni 0.69566 0.10944 0.50000 1.00000
  Ni2 Ni 0.30434 0.60944 0.50000 1.00000
Get direct link