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Er4Cd2IrRh

Alexandria ALEX

Alex-ID: agm040175993 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er4Cd2IrRh
Alex-ID
agm040175993
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
180.53
ų
Cell a
4.8997
Å
Cell b
4.8997
Å
Cell c
7.5197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Cd2IrRh
Er
4.00 · 50.0%
Cd
2.00 · 25.0%
Ir
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.6515
eV/atom
Corrected total energy
-41.5234
eV
Raw total energy
-41.5234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_85_spg111

Decomposition

Er4Ir2Rh Er9Cd5Rh4 ErCd2 Er5Ir3

Computed at

2025-01-01 04:23:41

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: agm040175993).

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 agm040175993
data_agm040175993
_cell_length_a     4.89972
_cell_length_b     4.89972
_cell_length_c     7.51972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.52741
_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 0.50000 0.00000 0.21843 1.00000
  Er2 Er 0.50000 0.00000 0.78157 1.00000
  Er3 Er 0.00000 0.50000 0.78157 1.00000
  Er4 Er 0.00000 0.50000 0.21843 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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