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YCr2

Alexandria ALEX

Alex-ID: agm005461729 · Space group: I4_1/amd (#141)

Basic Information

Formula
YCr2
Alex-ID
agm005461729
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
115.57
ų
Cell a
7.1014
Å
Cell b
7.1014
Å
Cell c
7.1014
Å
α angle
145.29
°
β angle
145.29
°
γ angle
49.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCr2
Y
2.00 · 33.3%
Cr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5970
eV/atom
Formation energy
0.5970
eV/atom
Corrected total energy
-47.8379
eV
Raw total energy
-47.8379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
7.6541
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_232_spg141

Decomposition

Cr Y

Computed at

2023-03-20 15:41:49.939324

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: agm005461729).

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 agm005461729
data_agm005461729
_cell_length_a     7.10138
_cell_length_b     7.10138
_cell_length_c     7.10138
_cell_angle_alpha  145.28857
_cell_angle_beta   145.28857
_cell_angle_gamma  49.90470
_cell_volume       115.57090
_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 0.00000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.32406 0.82406 0.50000 1.00000
  Cr2 Cr 0.17594 0.67594 0.50000 1.00000
  Cr3 Cr 0.57406 0.57406 0.00000 1.00000
  Cr4 Cr 0.42594 0.42594 0.00000 1.00000
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