Navigation

HEAS Data Platform · Materials Science Database

Er(ZnCu3)3

Alexandria ALEX

Alex-ID: agm006017476 · Space group: C2/m (#12)

Basic Information

Formula
Er(ZnCu3)3
Alex-ID
agm006017476
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.73
ų
Cell a
4.9061
Å
Cell b
6.4537
Å
Cell c
6.5588
Å
α angle
82.28
°
β angle
68.04
°
γ angle
68.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(ZnCu3)3
Er
1.00 · 7.7%
Zn
3.00 · 23.1%
Cu
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.0742
eV/atom
Corrected total energy
-46.8017
eV
Raw total energy
-46.8017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
5.0077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_17_spg12

Decomposition

ErZn3Cu2 Cu

Computed at

2023-08-09 09:14:52.149671

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: agm006017476).

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 agm006017476
data_agm006017476
_cell_length_a     4.90614
_cell_length_b     6.45369
_cell_length_c     6.55883
_cell_angle_alpha  82.27509
_cell_angle_beta   68.03682
_cell_angle_gamma  68.93703
_cell_volume       179.73038
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.71626 0.78146 0.78304 1.00000
  Cu2 Cu 0.28374 0.21854 0.21696 1.00000
  Cu3 Cu 0.50070 0.21854 0.78304 1.00000
  Cu4 Cu 0.49930 0.78146 0.21696 1.00000
  Cu5 Cu 0.65781 0.35755 0.35347 1.00000
  Cu6 Cu 0.34219 0.64245 0.64653 1.00000
  Cu7 Cu 0.98872 0.64245 0.35347 1.00000
  Cu8 Cu 0.01128 0.35755 0.64653 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
Get direct link