Navigation

HEAS Data Platform · Materials Science Database

Er6Cd2Os2Ru

Alexandria ALEX

Alex-ID: agm031203347 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er6Cd2Os2Ru
Alex-ID
agm031203347
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.49
ų
Cell a
7.6261
Å
Cell b
7.6261
Å
Cell c
8.9457
Å
α angle
59.28
°
β angle
59.28
°
γ angle
36.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Cd2Os2Ru
Er
6.00 · 54.5%
Cd
2.00 · 18.2%
Os
2.00 · 18.2%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.3224
eV/atom
Corrected total energy
-64.5062
eV
Raw total energy
-64.5061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
7.0081
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D6_461_spg2

Decomposition

Er2CdRu Er5Os2 Er6Cd3Os2Ru ErOs2

Computed at

2024-11-13 13:47:31.941052

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: agm031203347).

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 agm031203347
data_agm031203347
_cell_length_a     7.62609
_cell_length_b     7.62609
_cell_length_c     8.94573
_cell_angle_alpha  59.27717
_cell_angle_beta   59.27717
_cell_angle_gamma  36.95022
_cell_volume       263.49227
_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 0.74109 0.74109 0.28466 1.00000
  Er2 Er 0.40654 0.40654 0.28055 1.00000
  Er3 Er 0.25891 0.25891 0.71534 1.00000
  Er4 Er 0.06969 0.06969 0.28402 1.00000
  Er5 Er 0.59346 0.59346 0.71945 1.00000
  Er6 Er 0.93031 0.93031 0.71598 1.00000
  Cd1 Cd 0.67384 0.67384 0.00090 1.00000
  Cd2 Cd 0.32616 0.32616 0.99910 1.00000
  Os1 Os 0.16617 0.16617 0.49998 1.00000
  Os2 Os 0.83383 0.83383 0.50002 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
Get direct link