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Er6CuPd3Rh2

Alexandria ALEX

Alex-ID: agm042394416 · Space group: P2/m (#10)

Basic Information

Formula
Er6CuPd3Rh2
Alex-ID
agm042394416
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
246.06
ų
Cell a
7.6961
Å
Cell b
3.4363
Å
Cell c
9.7770
Å
α angle
90.00
°
β angle
107.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6CuPd3Rh2
Er
6.00 · 50.0%
Cu
1.00 · 8.3%
Pd
3.00 · 25.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.8236
eV/atom
Corrected total energy
-71.7011
eV
Raw total energy
-71.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Er2PdRh Er2CuRh ErPd

Computed at

2025-02-07 01:35:31

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: agm042394416).

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 agm042394416
data_agm042394416
_cell_length_a     7.69609
_cell_length_b     3.43634
_cell_length_c     9.77697
_cell_angle_alpha  90.00000
_cell_angle_beta   107.89485
_cell_angle_gamma  90.00000
_cell_volume       246.05695
_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 0.66629 0.00000 0.91118 1.00000
  Er2 Er 0.33891 0.00000 0.58073 1.00000
  Er3 Er 0.33371 0.00000 0.08882 1.00000
  Er4 Er 0.00698 0.00000 0.25118 1.00000
  Er5 Er 0.99302 0.00000 0.74882 1.00000
  Er6 Er 0.66109 0.00000 0.41927 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.66794 0.50000 0.16728 1.00000
  Pd3 Pd 0.33206 0.50000 0.83272 1.00000
  Rh1 Rh 0.66637 0.50000 0.66618 1.00000
  Rh2 Rh 0.33363 0.50000 0.33382 1.00000
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