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Y4Cr5

Alexandria ALEX

Alex-ID: agm005502368 · Space group: I4/mmm (#139)

Basic Information

Formula
Y4Cr5
Alex-ID
agm005502368
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.55
ų
Cell a
6.9537
Å
Cell b
6.9537
Å
Cell c
6.9537
Å
α angle
96.23
°
β angle
96.23
°
γ angle
141.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Cr5
Y
4.00 · 44.4%
Cr
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5996
eV/atom
Formation energy
0.5996
eV/atom
Corrected total energy
-68.5724
eV
Raw total energy
-68.5724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
8.4687
Total magnetisation
16.2235
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

Cr Y

Computed at

2023-03-19 12:51:41.995523

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: agm005502368).

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 agm005502368
data_agm005502368
_cell_length_a     6.95373
_cell_length_b     6.95373
_cell_length_c     6.95373
_cell_angle_alpha  96.23487
_cell_angle_beta   96.23487
_cell_angle_gamma  141.51685
_cell_volume       197.55049
_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 0.29560 0.29560 1.00000
  Y2 Y 0.00000 0.70440 0.70440 1.00000
  Y3 Y 0.29560 0.00000 0.29560 1.00000
  Y4 Y 0.70440 0.00000 0.70440 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.34209 0.34209 0.68418 1.00000
  Cr3 Cr 0.34209 0.65791 0.00000 1.00000
  Cr4 Cr 0.65791 0.34209 0.00000 1.00000
  Cr5 Cr 0.65791 0.65791 0.31582 1.00000
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