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Er5Sb2Ru

Alexandria ALEX

Alex-ID: agm045472972 · Space group: Pbam (#55)

Basic Information

Formula
Er5Sb2Ru
Alex-ID
agm045472972
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
424.73
ų
Cell a
4.4405
Å
Cell b
7.8809
Å
Cell c
12.1371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sb2Ru
Er
10.00 · 62.5%
Sb
4.00 · 25.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.7441
eV/atom
Corrected total energy
-92.5755
eV
Raw total energy
-92.5755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6955
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Er5Sb2Ru

Computed at

2024-10-02 03:09:27.265312

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: agm045472972).

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 agm045472972
data_agm045472972
_cell_length_a     4.44045
_cell_length_b     7.88089
_cell_length_c     12.13707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.73366
_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
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.85491 0.19682 1.00000
  Er4 Er 0.00000 0.14509 0.80318 1.00000
  Er5 Er 0.00000 0.64509 0.69682 1.00000
  Er6 Er 0.00000 0.35491 0.30318 1.00000
  Er7 Er 0.50000 0.68265 0.43277 1.00000
  Er8 Er 0.50000 0.31735 0.56723 1.00000
  Er9 Er 0.50000 0.81735 0.93277 1.00000
  Er10 Er 0.50000 0.18265 0.06723 1.00000
  Sb1 Sb 0.50000 0.56546 0.17391 1.00000
  Sb2 Sb 0.50000 0.43454 0.82609 1.00000
  Sb3 Sb 0.50000 0.93454 0.67391 1.00000
  Sb4 Sb 0.50000 0.06546 0.32609 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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