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Er6In3OsRu2

Alexandria ALEX

Alex-ID: agm044844036 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er6In3OsRu2
Alex-ID
agm044844036
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.70
ų
Cell a
7.6885
Å
Cell b
7.6885
Å
Cell c
9.1180
Å
α angle
59.64
°
β angle
59.64
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6In3OsRu2
Er
6.00 · 50.0%
In
3.00 · 25.0%
Os
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4707
eV/atom
Corrected total energy
-71.1158
eV
Raw total energy
-71.1158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Er6In3OsRu2

Computed at

2024-11-13 13:35:22.914831

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: agm044844036).

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 agm044844036
data_agm044844036
_cell_length_a     7.68849
_cell_length_b     7.68849
_cell_length_c     9.11805
_cell_angle_alpha  59.64413
_cell_angle_beta   59.64413
_cell_angle_gamma  36.87151
_cell_volume       273.70047
_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 0.09601 0.09601 0.21057 1.00000
  Er2 Er 0.23648 0.23648 0.78994 1.00000
  Er3 Er 0.90399 0.90399 0.78943 1.00000
  Er4 Er 0.42979 0.42979 0.21045 1.00000
  Er5 Er 0.76352 0.76352 0.21006 1.00000
  Er6 Er 0.57021 0.57021 0.78955 1.00000
  In1 In 0.83268 0.83268 0.50138 1.00000
  In2 In 0.16732 0.16732 0.49862 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66698 0.66698 0.00015 1.00000
  Ru2 Ru 0.33302 0.33302 0.99985 1.00000
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