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YEr3Cu4

Alexandria ALEX

Alex-ID: agm017473786 · Space group: Pmm2 (#25)

Basic Information

Formula
YEr3Cu4
Alex-ID
agm017473786
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
169.17
ų
Cell a
3.7118
Å
Cell b
4.4689
Å
Cell c
10.1988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr3Cu4
Y
1.00 · 12.5%
Er
3.00 · 37.5%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.2369
eV/atom
Corrected total energy
-38.6868
eV
Raw total energy
-38.6868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
6.8422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_680_spg71

Decomposition

Y3ErCu4 ErCu

Computed at

2025-02-27 04:41:32

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: agm017473786).

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 agm017473786
data_agm017473786
_cell_length_a     3.71179
_cell_length_b     4.46891
_cell_length_c     10.19884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.17475
_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 0.50000 0.50000 0.35873 1.00000
  Er1 Er 0.00000 0.50000 0.85951 1.00000
  Er2 Er 0.00000 0.00000 0.13885 1.00000
  Er3 Er 0.50000 0.00000 0.64137 1.00000
  Cu1 Cu 0.50000 0.50000 0.07029 1.00000
  Cu2 Cu 0.00000 0.50000 0.57445 1.00000
  Cu3 Cu 0.00000 0.00000 0.42920 1.00000
  Cu4 Cu 0.50000 0.00000 0.92760 1.00000
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