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YCr2

Alexandria ALEX

Alex-ID: agm005509968 · Space group: Pnma (#62)

Basic Information

Formula
YCr2
Alex-ID
agm005509968
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
236.38
ų
Cell a
5.6510
Å
Cell b
4.1276
Å
Cell c
10.1340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.4386
eV/atom
Formation energy
0.4386
eV/atom
Corrected total energy
-97.5759
eV
Raw total energy
-97.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
13.9781
Total magnetisation
0.9585
μB

Additional Information

Prototype ID

AB2_469_spg62

Decomposition

Cr Y

Computed at

2023-04-03 20:35:52

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: agm005509968).

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 agm005509968
data_agm005509968
_cell_length_a     5.65102
_cell_length_b     4.12764
_cell_length_c     10.13396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.37844
_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 0.12867 0.25000 0.86230 1.00000
  Y2 Y 0.37133 0.75000 0.36230 1.00000
  Y3 Y 0.62867 0.25000 0.63770 1.00000
  Y4 Y 0.87133 0.75000 0.13770 1.00000
  Cr1 Cr 0.88399 0.25000 0.35530 1.00000
  Cr2 Cr 0.13098 0.25000 0.54188 1.00000
  Cr3 Cr 0.36902 0.75000 0.04188 1.00000
  Cr4 Cr 0.61601 0.75000 0.85530 1.00000
  Cr5 Cr 0.38399 0.25000 0.14470 1.00000
  Cr6 Cr 0.63098 0.25000 0.95812 1.00000
  Cr7 Cr 0.86902 0.75000 0.45812 1.00000
  Cr8 Cr 0.11601 0.75000 0.64470 1.00000
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