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Er3Zn2Cu

Alexandria ALEX

Alex-ID: agm017682289 · Space group: Cmmm (#65)

Basic Information

Formula
Er3Zn2Cu
Alex-ID
agm017682289
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
258.03
ų
Cell a
7.8599
Å
Cell b
7.8599
Å
Cell c
6.9479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zn2Cu
Er
6.00 · 50.0%
Zn
4.00 · 33.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.3082
eV/atom
Corrected total energy
-44.5078
eV
Raw total energy
-44.5078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
10.6655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4644_spg2

Decomposition

Er3ZnCu2 ErZn

Computed at

2025-03-02 09:36:28

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: agm017682289).

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 agm017682289
data_agm017682289
_cell_length_a     7.85989
_cell_length_b     7.85989
_cell_length_c     6.94789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.04772
_cell_volume       258.02879
_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 0.83141 0.16859 0.25536 1.00000
  Er2 Er 0.50000 0.50000 0.74721 1.00000
  Er3 Er 0.16859 0.83141 0.74464 1.00000
  Er4 Er 0.83141 0.16859 0.74464 1.00000
  Er5 Er 0.16859 0.83141 0.25536 1.00000
  Er6 Er 0.50000 0.50000 0.25279 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.33420 0.66580 0.00000 1.00000
  Zn4 Zn 0.66580 0.33420 0.00000 1.00000
  Cu1 Cu 0.33893 0.66107 0.50000 1.00000
  Cu2 Cu 0.66107 0.33893 0.50000 1.00000
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