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Er6Zn3Cu2Rh

Alexandria ALEX

Alex-ID: agm040776804 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Er6Zn3Cu2Rh
Alex-ID
agm040776804
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
253.35
ų
Cell a
7.7593
Å
Cell b
7.7593
Å
Cell c
7.0167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Zn3Cu2Rh
Er
6.00 · 50.0%
Zn
3.00 · 25.0%
Cu
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.4324
eV/atom
Corrected total energy
-52.0724
eV
Raw total energy
-52.0724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4638
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Er6Zn3Cu2Rh

Computed at

2024-11-07 06:44:10.912118

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: agm040776804).

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 agm040776804
data_agm040776804
_cell_length_a     7.75931
_cell_length_b     7.75931
_cell_length_c     7.01673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15156
_cell_volume       253.34683
_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 0.33552 0.66448 0.73974 1.00000
  Er2 Er 0.00000 0.00000 0.26201 1.00000
  Er3 Er 0.66448 0.33552 0.26026 1.00000
  Er4 Er 0.66448 0.33552 0.73974 1.00000
  Er5 Er 0.00000 0.00000 0.73799 1.00000
  Er6 Er 0.33552 0.66448 0.26026 1.00000
  Zn1 Zn 0.83400 0.16600 0.00000 1.00000
  Zn2 Zn 0.16600 0.83400 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.17021 0.82979 0.50000 1.00000
  Cu2 Cu 0.82979 0.17021 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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