Navigation

HEAS Data Platform · Materials Science Database

YCr5

Alexandria ALEX

Alex-ID: agm005482765 · Space group: Cm (#8)

Basic Information

Formula
YCr5
Alex-ID
agm005482765
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
90.72
ų
Cell a
5.0686
Å
Cell b
5.0686
Å
Cell c
6.5470
Å
α angle
74.52
°
β angle
74.52
°
γ angle
34.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCr5
Y
1.00 · 16.7%
Cr
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4995
eV/atom
Formation energy
0.4995
eV/atom
Corrected total energy
-51.5830
eV
Raw total energy
-51.5830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
5.7647
Total magnetisation
1.6815
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Cr Y

Computed at

2023-03-20 16:16:09.150046

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: agm005482765).

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 agm005482765
data_agm005482765
_cell_length_a     5.06857
_cell_length_b     5.06857
_cell_length_c     6.54697
_cell_angle_alpha  74.52337
_cell_angle_beta   74.52337
_cell_angle_gamma  34.17393
_cell_volume       90.71993
_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 0.28648 0.28648 0.89547 1.00000
  Cr1 Cr 0.97855 0.97855 0.10562 1.00000
  Cr2 Cr 0.33399 0.33399 0.37115 1.00000
  Cr3 Cr 0.63673 0.63673 0.61745 1.00000
  Cr4 Cr 0.63627 0.63627 0.29898 1.00000
  Cr5 Cr 0.96132 0.96132 0.54466 1.00000
Get direct link