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ErZn6CuAg

Alexandria ALEX

Alex-ID: agm005073147 · Space group: Imma (#74)

Basic Information

Formula
ErZn6CuAg
Alex-ID
agm005073147
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
327.35
ų
Cell a
6.9669
Å
Cell b
8.8608
Å
Cell c
7.7383
Å
α angle
124.93
°
β angle
116.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZn6CuAg
Er
2.00 · 11.1%
Zn
12.00 · 66.7%
Cu
2.00 · 11.1%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2461
eV/atom
Formation energy
0.0267
eV/atom
Corrected total energy
-38.0054
eV
Raw total energy
-38.0054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
7.5649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_133_spg74

Decomposition

Er2Zn3Ag4 Er2Zn15Ag2 Er(ZnAg)6 ErZn9Cu2

Computed at

2022-08-06 15:42:37.929800

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: agm005073147).

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 agm005073147
data_agm005073147
_cell_length_a     6.96690
_cell_length_b     8.86081
_cell_length_c     7.73830
_cell_angle_alpha  124.92683
_cell_angle_beta   116.75376
_cell_angle_gamma  90.00000
_cell_volume       327.34648
_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 0.70350 0.45350 0.40700 1.00000
  Er2 Er 0.29650 0.54650 0.59300 1.00000
  Zn1 Zn 0.57103 0.82103 0.14207 1.00000
  Zn2 Zn 0.98708 0.23708 0.97416 1.00000
  Zn3 Zn 0.93301 0.14274 0.25081 1.00000
  Zn4 Zn 0.31780 0.60808 0.25081 1.00000
  Zn5 Zn 0.31780 0.14274 0.25081 1.00000
  Zn6 Zn 0.93301 0.60808 0.25081 1.00000
  Zn7 Zn 0.42897 0.17897 0.85793 1.00000
  Zn8 Zn 0.01292 0.76292 0.02584 1.00000
  Zn9 Zn 0.06699 0.85726 0.74919 1.00000
  Zn10 Zn 0.68220 0.39192 0.74919 1.00000
  Zn11 Zn 0.68220 0.85726 0.74919 1.00000
  Zn12 Zn 0.06699 0.39192 0.74919 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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