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YCr2

Alexandria ALEX

Alex-ID: agm002145170 · Space group: Cmcm (#63)

Basic Information

Formula
YCr2
Alex-ID
agm002145170
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.75
ų
Cell a
5.1746
Å
Cell b
5.3330
Å
Cell c
8.4851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCr2
Y
4.00 · 33.3%
Cr
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3657
eV/atom
Formation energy
0.3657
eV/atom
Corrected total energy
-98.4507
eV
Raw total energy
-98.4507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
16.8411
Total magnetisation
1.6947
μB

Additional Information

Prototype ID

AB2_1945_spg194

Decomposition

Cr Y

Computed at

2023-03-25 02:07:41.808204

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: agm002145170).

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 agm002145170
data_agm002145170
_cell_length_a     5.17457
_cell_length_b     5.33303
_cell_length_c     8.48508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.02185
_cell_volume       204.75379
_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 0.66473 0.32945 0.56212 1.00000
  Y2 Y 0.33527 0.67055 0.43788 1.00000
  Y3 Y 0.33527 0.67055 0.06212 1.00000
  Y4 Y 0.66473 0.32945 0.93788 1.00000
  Cr1 Cr 0.84104 0.16541 0.25000 1.00000
  Cr2 Cr 0.83333 0.66666 0.25000 1.00000
  Cr3 Cr 0.67564 0.83459 0.75000 1.00000
  Cr4 Cr 0.15896 0.83459 0.75000 1.00000
  Cr5 Cr 0.32436 0.16541 0.25000 1.00000
  Cr6 Cr 0.00000 0.00000 0.00000 1.00000
  Cr7 Cr 0.16667 0.33334 0.75000 1.00000
  Cr8 Cr 0.00000 0.00000 0.50000 1.00000
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