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ErHfIr

Alexandria ALEX

Alex-ID: agm005677566 · Space group: P-62m (#189)

Basic Information

Formula
ErHfIr
Alex-ID
agm005677566
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
390.53
ų
Cell a
8.3793
Å
Cell b
8.3793
Å
Cell c
8.3793
Å
α angle
130.47
°
β angle
113.82
°
γ angle
86.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHfIr
Er
6.00 · 33.3%
Hf
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.7512
eV/atom
Corrected total energy
-153.7861
eV
Raw total energy
-153.7861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
20.4137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

ErHfIr

Computed at

2023-06-20 14:03:16.676590

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: agm005677566).

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 agm005677566
data_agm005677566
_cell_length_a     8.37934
_cell_length_b     8.37934
_cell_length_c     8.37934
_cell_angle_alpha  130.46875
_cell_angle_beta   113.81513
_cell_angle_gamma  86.97222
_cell_volume       390.53101
_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 0.04187 0.33071 0.78884 1.00000
  Er2 Er 0.95813 0.74697 0.28884 1.00000
  Er3 Er 0.74996 0.16273 0.91277 1.00000
  Er4 Er 0.25004 0.16281 0.41277 1.00000
  Er5 Er 0.45809 0.74674 0.78864 1.00000
  Er6 Er 0.54191 0.33055 0.28864 1.00000
  Hf1 Hf 0.50000 0.49232 0.99232 1.00000
  Hf2 Hf 0.00000 0.49232 0.49232 1.00000
  Hf3 Hf 0.87262 0.74624 0.87355 1.00000
  Hf4 Hf 0.12738 0.00092 0.87362 1.00000
  Hf5 Hf 0.62731 0.00092 0.37355 1.00000
  Hf6 Hf 0.37269 0.74624 0.37362 1.00000
  Ir1 Ir 0.25001 0.74767 0.99766 1.00000
  Ir2 Ir 0.74999 0.74765 0.49766 1.00000
  Ir3 Ir 0.66641 0.41284 0.74637 1.00000
  Ir4 Ir 0.33359 0.07996 0.74643 1.00000
  Ir5 Ir 0.83353 0.07996 0.24637 1.00000
  Ir6 Ir 0.16647 0.41284 0.24643 1.00000
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