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YFeCu

Alexandria ALEX

Alex-ID: agm005453949 · Space group: Imma (#74)

Basic Information

Formula
YFeCu
Alex-ID
agm005453949
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
99.25
ų
Cell a
5.2271
Å
Cell b
5.2271
Å
Cell c
5.2271
Å
α angle
121.98
°
β angle
120.19
°
γ angle
88.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFeCu
Y
2.00 · 33.3%
Fe
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-0.0200
eV/atom
Corrected total energy
-38.2914
eV
Raw total energy
-38.2914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
7.9121
Total magnetisation
2.5911
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Y2Fe7 YCu2 YCu

Computed at

2023-03-20 19:16:12.031662

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: agm005453949).

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 agm005453949
data_agm005453949
_cell_length_a     5.22711
_cell_length_b     5.22711
_cell_length_c     5.22711
_cell_angle_alpha  121.97699
_cell_angle_beta   120.19134
_cell_angle_gamma  88.13939
_cell_volume       99.24511
_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 0.62974 0.87974 0.75000 1.00000
  Y2 Y 0.37026 0.12026 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
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