Navigation

HEAS Data Platform · Materials Science Database

Er6ZnCd3Rh2

Alexandria ALEX

Alex-ID: agm040956541 · Space group: C2/m (#12)

Basic Information

Formula
Er6ZnCd3Rh2
Alex-ID
agm040956541
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.00
ų
Cell a
4.9567
Å
Cell b
7.8372
Å
Cell c
8.2487
Å
α angle
67.69
°
β angle
72.49
°
γ angle
71.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ZnCd3Rh2
Er
6.00 · 50.0%
Zn
1.00 · 8.3%
Cd
3.00 · 25.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.5472
eV/atom
Corrected total energy
-52.6956
eV
Raw total energy
-52.6956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
5.8267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Er6Zn5Rh Er9Cd5Rh4 ErCd

Computed at

2024-12-04 18:37:27

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: agm040956541).

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 agm040956541
data_agm040956541
_cell_length_a     4.95670
_cell_length_b     7.83723
_cell_length_c     8.24872
_cell_angle_alpha  67.68826
_cell_angle_beta   72.49355
_cell_angle_gamma  71.40570
_cell_volume       275.00427
_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 0.09776 0.58419 0.22051 1.00000
  Er2 Er 0.24373 0.73318 0.77828 1.00000
  Er3 Er 0.90224 0.41581 0.77949 1.00000
  Er4 Er 0.42435 0.92512 0.22619 1.00000
  Er5 Er 0.75627 0.26682 0.22172 1.00000
  Er6 Er 0.57565 0.07488 0.77381 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.83449 0.83534 0.49523 1.00000
  Cd2 Cd 0.16551 0.16466 0.50477 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.66288 0.67553 0.99783 1.00000
  Rh2 Rh 0.33712 0.32447 0.00217 1.00000
Get direct link