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YCr3

Alexandria ALEX

Alex-ID: agm005493714 · Space group: Cmcm (#63)

Basic Information

Formula
YCr3
Alex-ID
agm005493714
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
139.64
ų
Cell a
5.8847
Å
Cell b
5.8847
Å
Cell c
4.2529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCr3
Y
2.00 · 25.0%
Cr
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4557
eV/atom
Formation energy
0.4557
eV/atom
Corrected total energy
-67.0206
eV
Raw total energy
-67.0206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5761
Total magnetisation
5.5710
μB

Additional Information

Prototype ID

AB3_1156_spg11

Decomposition

Cr Y

Computed at

2023-03-18 19:06:00.119289

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: agm005493714).

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 agm005493714
data_agm005493714
_cell_length_a     5.88467
_cell_length_b     5.88467
_cell_length_c     4.25288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.53387
_cell_volume       139.63596
_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 0.63643 0.36357 0.25000 1.00000
  Y2 Y 0.36357 0.63643 0.75000 1.00000
  Cr1 Cr 0.31354 0.09864 0.75000 1.00000
  Cr2 Cr 0.89170 0.10830 0.75000 1.00000
  Cr3 Cr 0.09864 0.31354 0.25000 1.00000
  Cr4 Cr 0.90136 0.68646 0.75000 1.00000
  Cr5 Cr 0.10830 0.89170 0.25000 1.00000
  Cr6 Cr 0.68646 0.90136 0.25000 1.00000
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