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Er6Zn2Rh

Alexandria ALEX

Alex-ID: agm005804994 · Space group: Immm (#71)

Basic Information

Formula
Er6Zn2Rh
Alex-ID
agm005804994
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
441.98
ų
Cell a
8.3163
Å
Cell b
8.3163
Å
Cell c
8.3163
Å
α angle
111.22
°
β angle
110.53
°
γ angle
106.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Zn2Rh
Er
12.00 · 66.7%
Zn
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.3392
eV/atom
Corrected total energy
-80.6757
eV
Raw total energy
-80.6757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
16.1686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Er4ZnRh Er2Zn

Computed at

2023-07-10 16:56:11.161694

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: agm005804994).

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 agm005804994
data_agm005804994
_cell_length_a     8.31635
_cell_length_b     8.31635
_cell_length_c     8.31635
_cell_angle_alpha  111.22373
_cell_angle_beta   110.52943
_cell_angle_gamma  106.69643
_cell_volume       441.97630
_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 0.57665 0.75114 0.82551 1.00000
  Er2 Er 0.42335 0.24886 0.17449 1.00000
  Er3 Er 0.07438 0.24886 0.82551 1.00000
  Er4 Er 0.92562 0.75114 0.17449 1.00000
  Er5 Er 0.81023 0.73410 0.54433 1.00000
  Er6 Er 0.18977 0.26590 0.45567 1.00000
  Er7 Er 0.18977 0.73410 0.92388 1.00000
  Er8 Er 0.81023 0.26590 0.07612 1.00000
  Er9 Er 0.72045 0.39500 0.67455 1.00000
  Er10 Er 0.27955 0.60500 0.32545 1.00000
  Er11 Er 0.27955 0.95410 0.67455 1.00000
  Er12 Er 0.72045 0.04590 0.32545 1.00000
  Zn1 Zn 0.50000 0.37153 0.87153 1.00000
  Zn2 Zn 0.50000 0.62847 0.12847 1.00000
  Zn3 Zn 0.63720 0.00000 0.63720 1.00000
  Zn4 Zn 0.36280 1.00000 0.36280 1.00000
  Rh1 Rh 1.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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