Navigation

HEAS Data Platform · Materials Science Database

Er4IrRhAu2

Alexandria ALEX

Alex-ID: agm034787420 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er4IrRhAu2
Alex-ID
agm034787420
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
169.58
ų
Cell a
4.8746
Å
Cell b
4.8746
Å
Cell c
7.1369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4IrRhAu2
Er
4.00 · 50.0%
Ir
1.00 · 12.5%
Rh
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.9095
eV/atom
Corrected total energy
-48.2948
eV
Raw total energy
-48.2948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_262_spg65

Decomposition

Er2IrRh ErAu

Computed at

2025-01-21 19:53:39

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: agm034787420).

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 agm034787420
data_agm034787420
_cell_length_a     4.87457
_cell_length_b     4.87457
_cell_length_c     7.13686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.58191
_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 0.23329 1.00000
  Er2 Er 0.50000 0.00000 0.76671 1.00000
  Er3 Er 0.00000 0.50000 0.76671 1.00000
  Er4 Er 0.00000 0.50000 0.23329 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
Get direct link