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HEAS Data Platform · Materials Science Database

Y2InCo8

Alexandria ALEX

Alex-ID: agm005508645 · Space group: P4/mmm (#123)

Basic Information

Formula
Y2InCo8
Alex-ID
agm005508645
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
180.43
ų
Cell a
3.4938
Å
Cell b
3.4938
Å
Cell c
14.7813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2InCo8
Co
8.00 · 72.7%
In
1.00 · 9.1%
Y
2.00 · 18.2%

Energy & Stability

Energy above hull
0.4408
eV/atom
Formation energy
0.2783
eV/atom
Corrected total energy
-69.6246
eV
Raw total energy
-69.6246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5576
Total magnetisation
-5.5039
μB

Additional Information

Prototype ID

AB2C8_230_spg123

Decomposition

Y11In9Co4 Y2Co17 Y3In5

Computed at

2023-03-25 00:56:46.731411

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: agm005508645).

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 agm005508645
data_agm005508645
_cell_length_a     3.49379
_cell_length_b     3.49379
_cell_length_c     14.78134
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.42899
_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
  Co1 Co 0.00000 0.50000 0.14327 1.00000
  Co2 Co 0.50000 0.00000 0.14327 1.00000
  Co3 Co 0.00000 0.50000 0.85673 1.00000
  Co4 Co 0.50000 0.00000 0.85673 1.00000
  Co5 Co 0.00000 0.50000 0.50000 1.00000
  Co6 Co 0.50000 0.00000 0.50000 1.00000
  Co7 Co 0.50000 0.50000 0.24353 1.00000
  Co8 Co 0.50000 0.50000 0.75647 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.33662 1.00000
  Y2 Y 0.00000 0.00000 0.66338 1.00000
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