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Er2(ZnRu)5

Alexandria ALEX

Alex-ID: agm005656917 · Space group: Pmmm (#47)

Basic Information

Formula
Er2(ZnRu)5
Alex-ID
agm005656917
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
201.12
ų
Cell a
4.2001
Å
Cell b
5.1758
Å
Cell c
9.2515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(ZnRu)5
Er
2.00 · 16.7%
Zn
5.00 · 41.7%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.1522
eV/atom
Corrected total energy
-63.7223
eV
Raw total energy
-63.7223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.4528
Total magnetisation
-0.0105
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

ErZn4Ru Zn3Ru ErRu2

Computed at

2023-06-19 14:18:32.441362

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: agm005656917).

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 agm005656917
data_agm005656917
_cell_length_a     4.20010
_cell_length_b     5.17583
_cell_length_c     9.25150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.11823
_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 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.33417 1.00000
  Zn2 Zn 0.00000 0.00000 0.83086 1.00000
  Zn3 Zn 0.00000 0.00000 0.16914 1.00000
  Zn4 Zn 0.00000 0.50000 0.66583 1.00000
  Zn5 Zn 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.75426 0.24943 1.00000
  Ru3 Ru 0.50000 0.24574 0.75057 1.00000
  Ru4 Ru 0.50000 0.24574 0.24943 1.00000
  Ru5 Ru 0.50000 0.75426 0.75057 1.00000
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