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Er(Ge3Ru2)2

Alexandria ALEX

Alex-ID: agm002214701 · Space group: I-42m (#121)

Basic Information

Formula
Er(Ge3Ru2)2
Alex-ID
agm002214701
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
194.77
ų
Cell a
6.5053
Å
Cell b
6.5053
Å
Cell c
6.5080
Å
α angle
119.99
°
β angle
119.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Ge3Ru2)2
Ru
4.00 · 36.4%
Ge
6.00 · 54.5%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.4192
eV/atom
Corrected total energy
-73.9817
eV
Raw total energy
-73.9817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Er2Ge5Ru3 Ge3Ru2 Er(GeRu)2

Computed at

2018-07-15 06:05:45

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: agm002214701).

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 agm002214701
data_agm002214701
_cell_length_a     6.50526
_cell_length_b     6.50526
_cell_length_c     6.50798
_cell_angle_alpha  119.99141
_cell_angle_beta   119.99141
_cell_angle_gamma  90.01070
_cell_volume       194.77489
_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
  Ru1 Ru 0.59279 0.24039 0.83331 1.00000
  Ru2 Ru 0.40721 0.40721 0.16689 1.00000
  Ru3 Ru 0.24039 0.59279 0.83331 1.00000
  Ru4 Ru 0.75960 0.75960 0.16673 1.00000
  Ge1 Ge 0.52518 0.87891 0.40410 1.00000
  Ge2 Ge 0.87891 0.52518 0.40410 1.00000
  Ge3 Ge 0.12113 0.12113 0.59592 1.00000
  Ge4 Ge 0.50009 0.00005 0.00010 1.00000
  Ge5 Ge 0.47477 0.47477 0.59597 1.00000
  Ge6 Ge 0.00005 0.50009 0.00010 1.00000
  Er1 Er 0.99972 0.99972 0.99940 1.00000
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