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ErHf2AlIr4

Alexandria ALEX

Alex-ID: agm004806095 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErHf2AlIr4
Alex-ID
agm004806095
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.54
ų
Cell a
4.5461
Å
Cell b
4.5461
Å
Cell c
8.2263
Å
α angle
73.96
°
β angle
73.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHf2AlIr4
Er
1.00 · 12.5%
Hf
2.00 · 25.0%
Al
1.00 · 12.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-0.8763
eV/atom
Corrected total energy
-70.6698
eV
Raw total energy
-70.6698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

HfAlIr2 Er2AlIr3 HfIr

Computed at

2022-07-12 08:48:16.292027

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: agm004806095).

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 agm004806095
data_agm004806095
_cell_length_a     4.54609
_cell_length_b     4.54609
_cell_length_c     8.22628
_cell_angle_alpha  73.95962
_cell_angle_beta   73.95962
_cell_angle_gamma  60.00000
_cell_volume       139.53922
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.75505 0.75505 0.73485 1.00000
  Hf2 Hf 0.24495 0.24495 0.26515 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.38946 0.38946 0.83163 1.00000
  Ir2 Ir 0.87130 0.87130 0.38610 1.00000
  Ir3 Ir 0.12870 0.12870 0.61390 1.00000
  Ir4 Ir 0.61054 0.61054 0.16837 1.00000
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