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Er6CdRh2

Alexandria ALEX

Alex-ID: agm005698693 · Space group: Immm (#71)

Basic Information

Formula
Er6CdRh2
Alex-ID
agm005698693
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
454.13
ų
Cell a
8.4054
Å
Cell b
8.4054
Å
Cell c
8.4054
Å
α angle
104.14
°
β angle
111.43
°
γ angle
112.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6CdRh2
Er
12.00 · 66.7%
Cd
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.5467
eV/atom
Corrected total energy
-95.8477
eV
Raw total energy
-95.8477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
16.3913
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Er5Rh3 Er4CdRh Er7Rh3

Computed at

2023-07-09 07:21:03.641270

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: agm005698693).

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 agm005698693
data_agm005698693
_cell_length_a     8.40545
_cell_length_b     8.40545
_cell_length_c     8.40545
_cell_angle_alpha  104.13740
_cell_angle_beta   111.42930
_cell_angle_gamma  112.97933
_cell_volume       454.12575
_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 0.53185 0.71348 0.81837 1.00000
  Er2 Er 0.46815 0.28652 0.18163 1.00000
  Er3 Er 0.10489 0.28652 0.81837 1.00000
  Er4 Er 0.89511 0.71348 0.18163 1.00000
  Er5 Er 0.80070 0.76121 0.56191 1.00000
  Er6 Er 0.19930 0.23879 0.43809 1.00000
  Er7 Er 0.19930 0.76121 0.96051 1.00000
  Er8 Er 0.80070 0.23879 0.03949 1.00000
  Er9 Er 0.69354 0.36569 0.67214 1.00000
  Er10 Er 0.30646 0.63431 0.32786 1.00000
  Er11 Er 0.30646 0.97860 0.67214 1.00000
  Er12 Er 0.69354 0.02140 0.32786 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.36784 0.86784 1.00000
  Rh2 Rh 0.50000 0.63216 0.13216 1.00000
  Rh3 Rh 0.66664 0.00000 0.66664 1.00000
  Rh4 Rh 0.33336 1.00000 0.33336 1.00000
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