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Er4Zn3Cu

Alexandria ALEX

Alex-ID: agm017259031 · Space group: I4/mmm (#139)

Basic Information

Formula
Er4Zn3Cu
Alex-ID
agm017259031
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.60
ų
Cell a
7.8469
Å
Cell b
7.8469
Å
Cell c
7.8469
Å
α angle
143.04
°
β angle
143.04
°
γ angle
53.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Zn3Cu
Er
4.00 · 50.0%
Zn
3.00 · 37.5%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.3122
eV/atom
Corrected total energy
-28.7440
eV
Raw total energy
-28.7440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5727
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Er3ZnCu2 ErZn

Computed at

2025-01-22 10:42:33

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: agm017259031).

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 agm017259031
data_agm017259031
_cell_length_a     7.84685
_cell_length_b     7.84685
_cell_length_c     7.84685
_cell_angle_alpha  143.03623
_cell_angle_beta   143.03623
_cell_angle_gamma  53.27093
_cell_volume       173.60241
_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
  Er1 Er 0.87661 0.37661 0.50000 1.00000
  Er2 Er 0.12339 0.62339 0.50000 1.00000
  Er3 Er 0.62339 0.12339 0.50000 1.00000
  Er4 Er 0.37661 0.87661 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75088 0.75088 0.00000 1.00000
  Zn3 Zn 0.24912 0.24912 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
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