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ErOsRu

Alexandria ALEX

Alex-ID: agm005599985 · Space group: Imma (#74)

Basic Information

Formula
ErOsRu
Alex-ID
agm005599985
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.71
ų
Cell a
5.2276
Å
Cell b
5.3224
Å
Cell c
5.3224
Å
α angle
61.38
°
β angle
60.59
°
γ angle
60.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErOsRu
Er
2.00 · 33.3%
Os
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.3263
eV/atom
Corrected total energy
-52.0948
eV
Raw total energy
-52.0948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
6.8861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ErOsRu

Computed at

2023-06-18 08:13:38.151782

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: agm005599985).

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 agm005599985
data_agm005599985
_cell_length_a     5.22757
_cell_length_b     5.32235
_cell_length_c     5.32235
_cell_angle_alpha  61.38447
_cell_angle_beta   60.58737
_cell_angle_gamma  60.58737
_cell_volume       106.71144
_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 0.87715 0.37285 0.37285 1.00000
  Er2 Er 0.12285 0.62715 0.62715 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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