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Er2Al6Cu2Ge3

Alexandria ALEX

Alex-ID: agm009186993 · Space group: I4mm (#107)

Basic Information

Formula
Er2Al6Cu2Ge3
Alex-ID
agm009186993
Elements
4
Sites
13
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
235.58
ų
Cell a
14.6998
Å
Cell b
14.6998
Å
Cell c
14.6998
Å
α angle
164.20
°
β angle
164.20
°
γ angle
22.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Al6Cu2Ge3
Er
2.00 · 15.4%
Al
6.00 · 46.2%
Cu
2.00 · 15.4%
Ge
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.2875
eV/atom
Corrected total energy
-57.5084
eV
Raw total energy
-57.5084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.3649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D6_7_spg107

Decomposition

Al2Cu ErAlGe Ge

Computed at

2024-05-02 04:02:26.840310

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: agm009186993).

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 agm009186993
data_agm009186993
_cell_length_a     14.69978
_cell_length_b     14.69978
_cell_length_c     14.69978
_cell_angle_alpha  164.19514
_cell_angle_beta   164.19514
_cell_angle_gamma  22.42348
_cell_volume       235.58326
_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 0.14770 0.14770 0.00000 1.00000
  Er2 Er 0.84665 0.84665 0.00000 1.00000
  Al1 Al 0.05585 0.55585 0.50000 1.00000
  Al2 Al 0.55585 0.05585 0.50000 1.00000
  Al3 Al 0.95554 0.45554 0.50000 1.00000
  Al4 Al 0.45554 0.95554 0.50000 1.00000
  Al5 Al 0.24495 0.74495 0.50000 1.00000
  Al6 Al 0.74495 0.24495 0.50000 1.00000
  Cu1 Cu 0.00367 0.00367 0.00000 1.00000
  Cu2 Cu 0.60443 0.60443 0.00000 1.00000
  Ge1 Ge 0.39628 0.39628 0.00000 1.00000
  Ge2 Ge 0.68585 0.68585 0.00000 1.00000
  Ge3 Ge 0.30274 0.30274 0.00000 1.00000
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