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ErZn4Cu

Alexandria ALEX

Alex-ID: agm003748366 · Space group: Cmcm (#63)

Basic Information

Formula
ErZn4Cu
Alex-ID
agm003748366
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.07
ų
Cell a
3.9750
Å
Cell b
6.7190
Å
Cell c
7.8951
Å
α angle
90.00
°
β angle
104.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZn4Cu
Er
2.00 · 16.7%
Zn
8.00 · 66.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.2179
eV/atom
Corrected total energy
-30.2865
eV
Raw total energy
-30.2865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
6.1998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

Er13Zn58 ErZn3Cu2 ErZn9Cu2

Computed at

2022-04-18 11:02:05.959227

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: agm003748366).

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 agm003748366
data_agm003748366
_cell_length_a     3.97498
_cell_length_b     6.71904
_cell_length_c     7.89505
_cell_angle_alpha  90.00000
_cell_angle_beta   104.58043
_cell_angle_gamma  90.00000
_cell_volume       204.07095
_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 0.12305 0.25000 0.24610 1.00000
  Er2 Er 0.87695 0.75000 0.75390 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Zn3 Zn 0.67689 0.94165 0.35378 1.00000
  Zn4 Zn 0.32311 0.05835 0.64622 1.00000
  Zn5 Zn 0.32311 0.44165 0.64622 1.00000
  Zn6 Zn 0.67689 0.55835 0.35378 1.00000
  Zn7 Zn 0.07223 0.75000 0.14447 1.00000
  Zn8 Zn 0.92777 0.25000 0.85553 1.00000
  Cu1 Cu 0.23480 0.75000 0.46960 1.00000
  Cu2 Cu 0.76520 0.25000 0.53040 1.00000
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