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ErSn2(GeRu)4

Alexandria ALEX

Alex-ID: agm020108151 · Space group: I-42m (#121)

Basic Information

Formula
ErSn2(GeRu)4
Alex-ID
agm020108151
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
208.31
ų
Cell a
6.5840
Å
Cell b
6.5840
Å
Cell c
6.5840
Å
α angle
117.68
°
β angle
117.68
°
γ angle
94.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSn2(GeRu)4
Er
1.00 · 9.1%
Sn
2.00 · 18.2%
Ge
4.00 · 36.4%
Ru
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.3706
eV/atom
Corrected total energy
-72.2184
eV
Raw total energy
-72.2184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

Er2Ge5Ru3 Er(GeRu)2 Sn7Ru3 Ge3Ru2

Computed at

2024-12-08 09:44:59

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: agm020108151).

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 agm020108151
data_agm020108151
_cell_length_a     6.58398
_cell_length_b     6.58398
_cell_length_c     6.58398
_cell_angle_alpha  117.68431
_cell_angle_beta   117.68431
_cell_angle_gamma  94.05999
_cell_volume       208.31189
_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 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.97796 0.97796 0.35743 1.00000
  Ge2 Ge 0.62053 0.62053 0.64257 1.00000
  Ge3 Ge 0.37947 0.02204 1.00000 1.00000
  Ge4 Ge 0.02204 0.37947 1.00000 1.00000
  Ru1 Ru 0.74273 0.07123 0.00000 1.00000
  Ru2 Ru 0.07123 0.74273 0.00000 1.00000
  Ru3 Ru 0.92877 0.92877 0.67150 1.00000
  Ru4 Ru 0.25727 0.25727 0.32850 1.00000
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