Navigation

HEAS Data Platform · Materials Science Database

ErAlIr

Alexandria ALEX

Alex-ID: agm005677651 · Space group: P2_1/m (#11)

Basic Information

Formula
ErAlIr
Alex-ID
agm005677651
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
341.96
ų
Cell a
4.1252
Å
Cell b
6.9511
Å
Cell c
11.9263
Å
α angle
89.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAlIr
Er
6.00 · 33.3%
Al
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.9610
eV/atom
Corrected total energy
-120.3148
eV
Raw total energy
-120.3148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

ErAlIr

Computed at

2023-06-16 20:26:51.585976

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: agm005677651).

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 agm005677651
data_agm005677651
_cell_length_a     4.12522
_cell_length_b     6.95109
_cell_length_c     11.92630
_cell_angle_alpha  89.28691
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.95702
_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 0.75000 0.53120 0.37785 1.00000
  Er2 Er 0.25000 0.96595 0.71252 1.00000
  Er3 Er 0.75000 0.03405 0.28748 1.00000
  Er4 Er 0.75000 0.65216 0.08214 1.00000
  Er5 Er 0.25000 0.46880 0.62215 1.00000
  Er6 Er 0.25000 0.34784 0.91786 1.00000
  Al1 Al 0.25000 0.99494 0.08342 1.00000
  Al2 Al 0.25000 0.85912 0.45823 1.00000
  Al3 Al 0.75000 0.63658 0.79879 1.00000
  Al4 Al 0.75000 0.14088 0.54177 1.00000
  Al5 Al 0.25000 0.36342 0.20121 1.00000
  Al6 Al 0.75000 0.00506 0.91658 1.00000
  Ir1 Ir 0.25000 0.76839 0.91200 1.00000
  Ir2 Ir 0.75000 0.26244 0.75013 1.00000
  Ir3 Ir 0.75000 0.76921 0.57919 1.00000
  Ir4 Ir 0.75000 0.23161 0.08800 1.00000
  Ir5 Ir 0.25000 0.23079 0.42081 1.00000
  Ir6 Ir 0.25000 0.73756 0.24987 1.00000
Get direct link