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Er8ZnRu2

Alexandria ALEX

Alex-ID: agm006014041 · Space group: C2/m (#12)

Basic Information

Formula
Er8ZnRu2
Alex-ID
agm006014041
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.79
ų
Cell a
5.4536
Å
Cell b
7.6999
Å
Cell c
7.6999
Å
α angle
112.21
°
β angle
98.03
°
γ angle
98.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8ZnRu2
Er
8.00 · 72.7%
Zn
1.00 · 9.1%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.2031
eV/atom
Corrected total energy
-58.5673
eV
Raw total energy
-58.5673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
10.2716
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Er2Zn Er3Ru

Computed at

2023-10-02 02:03:55

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: agm006014041).

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 agm006014041
data_agm006014041
_cell_length_a     5.45360
_cell_length_b     7.69993
_cell_length_c     7.69993
_cell_angle_alpha  112.21216
_cell_angle_beta   98.03395
_cell_angle_gamma  98.03395
_cell_volume       289.78984
_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 0.58563 0.33324 0.06976 1.00000
  Er2 Er 0.58563 0.06976 0.33324 1.00000
  Er3 Er 0.19455 0.38056 0.38056 1.00000
  Er4 Er 0.99986 0.24439 0.76169 1.00000
  Er5 Er 0.99986 0.76169 0.24439 1.00000
  Er6 Er 0.80529 0.62569 0.62569 1.00000
  Er7 Er 0.41380 0.93635 0.67286 1.00000
  Er8 Er 0.41380 0.67286 0.93635 1.00000
  Zn1 Zn 0.00169 0.00333 0.00333 1.00000
  Ru1 Ru 0.49978 0.69000 0.31606 1.00000
  Ru2 Ru 0.49978 0.31606 0.69000 1.00000
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