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Er6Zn5Cu

Alexandria ALEX

Alex-ID: agm062677366 · Space group: Immm (#71)

Basic Information

Formula
Er6Zn5Cu
Alex-ID
agm062677366
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.34
ų
Cell a
8.6113
Å
Cell b
8.6113
Å
Cell c
8.6113
Å
α angle
146.38
°
β angle
131.49
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Zn5Cu
Er
6.00 · 50.0%
Zn
5.00 · 41.7%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.3226
eV/atom
Corrected total energy
-41.7999
eV
Raw total energy
-41.7999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6034
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Er3ZnCu2 ErZn

Computed at

2025-01-04 04:40:57

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: agm062677366).

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 agm062677366
data_agm062677366
_cell_length_a     8.61130
_cell_length_b     8.61130
_cell_length_c     8.61130
_cell_angle_alpha  146.38468
_cell_angle_beta   131.49238
_cell_angle_gamma  60.31088
_cell_volume       262.33783
_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 0.91740 0.66460 0.25280 1.00000
  Er2 Er 0.41180 0.66460 0.74720 1.00000
  Er3 Er 0.75481 0.00000 0.75481 1.00000
  Er4 Er 0.24519 0.00000 0.24519 1.00000
  Er5 Er 0.58820 0.33540 0.25280 1.00000
  Er6 Er 0.08260 0.33540 0.74720 1.00000
  Zn1 Zn 0.82899 0.82899 0.00000 1.00000
  Zn2 Zn 0.66753 0.16753 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.33247 0.83247 0.50000 1.00000
  Zn5 Zn 0.17101 0.17101 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
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