Navigation

HEAS Data Platform · Materials Science Database

YCr

Alexandria ALEX

Alex-ID: agm005493715 · Space group: P6_3/mmc (#194)

Basic Information

Formula
YCr
Alex-ID
agm005493715
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
174.08
ų
Cell a
5.2613
Å
Cell b
5.2613
Å
Cell c
7.2614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCr
Y
4.00 · 50.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6343
eV/atom
Formation energy
0.6343
eV/atom
Corrected total energy
-59.2717
eV
Raw total energy
-59.2717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
11.6661
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

Cr Y

Computed at

2023-03-18 19:40:30.720790

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: agm005493715).

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 agm005493715
data_agm005493715
_cell_length_a     5.26134
_cell_length_b     5.26134
_cell_length_c     7.26136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.07706
_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 0.00000 0.00000 0.25000 1.00000
  Y2 Y 0.00000 0.00000 0.75000 1.00000
  Y3 Y 0.66667 0.33333 0.75000 1.00000
  Y4 Y 0.33333 0.66667 0.25000 1.00000
  Cr1 Cr 0.66667 0.33333 0.12127 1.00000
  Cr2 Cr 0.33333 0.66667 0.62127 1.00000
  Cr3 Cr 0.33333 0.66667 0.87873 1.00000
  Cr4 Cr 0.66667 0.33333 0.37873 1.00000
Get direct link