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YCrIn

Alexandria ALEX

Alex-ID: agm002145605 · Space group: P-62m (#189)

Basic Information

Formula
YCrIn
Alex-ID
agm002145605
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
208.30
ų
Cell a
3.5376
Å
Cell b
8.2457
Å
Cell c
8.2457
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCrIn
Y
3.00 · 33.3%
Cr
3.00 · 33.3%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3312
eV/atom
Formation energy
0.0086
eV/atom
Corrected total energy
-56.4908
eV
Raw total energy
-56.4908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7942
Total magnetisation
12.3752
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

Cr YIn

Computed at

2018-06-05 00:09:45

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: agm002145605).

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 agm002145605
data_agm002145605
_cell_length_a     3.53758
_cell_length_b     8.24568
_cell_length_c     8.24568
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.30049
_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 0.50000 0.00000 0.62077 1.00000
  Y2 Y 0.50000 0.62077 0.00000 1.00000
  Y3 Y 0.50000 0.37923 0.37923 1.00000
  Cr1 Cr 0.00000 0.66667 0.33333 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.33333 0.66667 1.00000
  In1 In 0.00000 0.00000 0.29033 1.00000
  In2 In 0.00000 0.70967 0.70967 1.00000
  In3 In 0.00000 0.29033 0.00000 1.00000
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