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ErCuNi5Ge2

Alexandria ALEX

Alex-ID: agm005168356 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ErCuNi5Ge2
Alex-ID
agm005168356
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
128.86
ų
Cell a
3.7850
Å
Cell b
3.7850
Å
Cell c
8.9945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCuNi5Ge2
Er
1.00 · 11.1%
Cu
1.00 · 11.1%
Ni
5.00 · 55.6%
Ge
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3266
eV/atom
Formation energy
-0.1148
eV/atom
Corrected total energy
-47.9099
eV
Raw total energy
-47.9099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

ErNi5Ge3 Er2(Ni3Ge)3 Ni3Ge Cu

Computed at

2023-01-16 14:59:27.916434

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: agm005168356).

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 agm005168356
data_agm005168356
_cell_length_a     3.78501
_cell_length_b     3.78501
_cell_length_c     8.99451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.85841
_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 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.27992 1.00000
  Ni2 Ni 0.50000 0.00000 0.27992 1.00000
  Ni3 Ni 0.00000 0.50000 0.72008 1.00000
  Ni4 Ni 0.50000 0.00000 0.72008 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.13247 1.00000
  Ge2 Ge 0.50000 0.50000 0.86753 1.00000
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