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ErZnCuSi2

Alexandria ALEX

Alex-ID: agm040462823 · Space group: I-4m2 (#119)

Basic Information

Formula
ErZnCuSi2
Alex-ID
agm040462823
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
81.62
ų
Cell a
5.8868
Å
Cell b
5.8868
Å
Cell c
5.8868
Å
α angle
140.57
°
β angle
140.57
°
γ angle
56.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZnCuSi2
Er
1.00 · 20.0%
Zn
1.00 · 20.0%
Cu
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.4233
eV/atom
Corrected total energy
-22.9634
eV
Raw total energy
-22.9634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Er2Zn17 Er2CuSi3 Er(CuSi)2 Si

Computed at

2025-04-15 02:54:12

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: agm040462823).

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 agm040462823
data_agm040462823
_cell_length_a     5.88682
_cell_length_b     5.88682
_cell_length_c     5.88682
_cell_angle_alpha  140.56798
_cell_angle_beta   140.56798
_cell_angle_gamma  56.99191
_cell_volume       81.62054
_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 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.61230 0.61230 0.00000 1.00000
  Si2 Si 0.38770 0.38770 0.00000 1.00000
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