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Er6Cd3Co2Ru

Alexandria ALEX

Alex-ID: agm040876874 · Space group: Cmmm (#65)

Basic Information

Formula
Er6Cd3Co2Ru
Alex-ID
agm040876874
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
266.32
ų
Cell a
7.5680
Å
Cell b
7.5680
Å
Cell c
7.7723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Cd3Co2Ru
Er
6.00 · 50.0%
Cd
3.00 · 25.0%
Co
2.00 · 16.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.3249
eV/atom
Corrected total energy
-57.5701
eV
Raw total energy
-57.5701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
8.7136
Total magnetisation
1.3222
μB

Additional Information

Prototype ID

AB2C3D6_1194_spg1

Decomposition

Er9Cd5Co4 ErCo Er2CdRu

Computed at

2025-03-18 10:50:59

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: agm040876874).

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 agm040876874
data_agm040876874
_cell_length_a     7.56800
_cell_length_b     7.56800
_cell_length_c     7.77229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.25439
_cell_volume       266.31968
_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 0.33245 0.66755 0.20869 1.00000
  Er2 Er 0.00000 0.00000 0.79036 1.00000
  Er3 Er 0.66755 0.33245 0.79131 1.00000
  Er4 Er 0.66755 0.33245 0.20869 1.00000
  Er5 Er 0.00000 0.00000 0.20964 1.00000
  Er6 Er 0.33245 0.66755 0.79131 1.00000
  Cd1 Cd 0.83416 0.16584 0.50000 1.00000
  Cd2 Cd 0.16584 0.83416 0.50000 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.16684 0.83316 0.00000 1.00000
  Co2 Co 0.83316 0.16684 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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