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Er8Zn4Cu3Ir

Alexandria ALEX

Alex-ID: agm063867720 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er8Zn4Cu3Ir
Alex-ID
agm063867720
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
336.66
ų
Cell a
6.9979
Å
Cell b
6.9979
Å
Cell c
6.8746
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Zn4Cu3Ir
Er
8.00 · 50.0%
Zn
4.00 · 25.0%
Cu
3.00 · 18.8%
Ir
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.4072
eV/atom
Corrected total energy
-69.4716
eV
Raw total energy
-69.4716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Er6Zn3Cu2Ir Er3ZnCu2 Er6Zn5Ir

Computed at

2024-12-03 01:55:59

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: agm063867720).

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 agm063867720
data_agm063867720
_cell_length_a     6.99791
_cell_length_b     6.99791
_cell_length_c     6.87461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.65532
_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 0.25345 0.74655 0.25813 1.00000
  Er2 Er 0.25345 0.25345 0.25813 1.00000
  Er3 Er 0.25345 0.25345 0.74187 1.00000
  Er4 Er 0.74655 0.25345 0.25813 1.00000
  Er5 Er 0.25345 0.74655 0.74187 1.00000
  Er6 Er 0.74655 0.74655 0.25813 1.00000
  Er7 Er 0.74655 0.74655 0.74187 1.00000
  Er8 Er 0.74655 0.25345 0.74187 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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