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YCr3Re2

Alexandria ALEX

Alex-ID: agm071680980 · Space group: P6/mmm (#191)

Basic Information

Formula
YCr3Re2
Alex-ID
agm071680980
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
96.12
ų
Cell a
5.1363
Å
Cell b
5.1363
Å
Cell c
4.2069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCr3Re2
Y
1.00 · 16.7%
Cr
3.00 · 50.0%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2614
eV/atom
Formation energy
0.1525
eV/atom
Corrected total energy
-59.3142
eV
Raw total energy
-59.3142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

Cr YRe2

Computed at

2025-04-13 18:51:18

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: agm071680980).

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 agm071680980
data_agm071680980
_cell_length_a     5.13632
_cell_length_b     5.13632
_cell_length_c     4.20687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.11559
_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
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.66667 0.33333 0.00000 1.00000
  Re2 Re 0.33333 0.66667 0.00000 1.00000
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