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Er6Hf

Alexandria ALEX

Alex-ID: agm012321785 · Space group: P-1 (#2)

Basic Information

Formula
Er6Hf
Alex-ID
agm012321785
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
404.83
ų
Cell a
7.6841
Å
Cell b
6.9169
Å
Cell c
10.9218
Å
α angle
129.65
°
β angle
114.85
°
γ angle
76.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Hf
Er
12.00 · 85.7%
Hf
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
0.0798
eV/atom
Corrected total energy
-73.5433
eV
Raw total energy
-73.5433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
18.9838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_374_spg2

Decomposition

Hf Er

Computed at

2024-05-29 01:04:35.054435

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: agm012321785).

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 agm012321785
data_agm012321785
_cell_length_a     7.68411
_cell_length_b     6.91686
_cell_length_c     10.92180
_cell_angle_alpha  129.64892
_cell_angle_beta   114.85005
_cell_angle_gamma  76.95596
_cell_volume       404.82795
_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
  Er2 Er 0.70864 0.14087 0.57166 1.00000
  Er3 Er 0.29136 0.85913 0.42834 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Er5 Er 0.84366 0.56914 0.27591 1.00000
  Er6 Er 0.15634 0.43086 0.72409 1.00000
  Er7 Er 0.42919 0.28577 0.13759 1.00000
  Er8 Er 0.57081 0.71423 0.86241 1.00000
  Er9 Er 0.71295 0.65652 0.57965 1.00000
  Er10 Er 0.28705 0.34348 0.42035 1.00000
  Er11 Er 0.15413 0.93133 0.71477 1.00000
  Er12 Er 0.84587 0.06867 0.28523 1.00000
  Hf1 Hf 0.43199 0.76851 0.13527 1.00000
  Hf2 Hf 0.56801 0.23149 0.86473 1.00000
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