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Ho6Er12Hf

Alexandria ALEX

Alex-ID: agm006121012 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ho6Er12Hf
Alex-ID
agm006121012
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
632.97
ų
Cell a
9.6143
Å
Cell b
9.6143
Å
Cell c
9.6143
Å
α angle
111.32
°
β angle
111.32
°
γ angle
111.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Er12Hf
Ho
6.00 · 31.6%
Er
12.00 · 63.2%
Hf
1.00 · 5.3%

Energy & Stability

Energy above hull
0.4499
eV/atom
Formation energy
0.4450
eV/atom
Corrected total energy
-83.7241
eV
Raw total energy
-83.7241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
36.4502
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

AB6C12_228_spg166

Decomposition

Ho7Er2 HoEr5 Hf

Computed at

2023-08-25 20:51:31.354120

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: agm006121012).

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 agm006121012
data_agm006121012
_cell_length_a     9.61425
_cell_length_b     9.61425
_cell_length_c     9.61425
_cell_angle_alpha  111.32016
_cell_angle_beta   111.32016
_cell_angle_gamma  111.32015
_cell_volume       632.96877
_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
  Ho1 Ho 0.64363 0.26363 0.64363 1.00000
  Ho2 Ho 0.64363 0.64363 0.26363 1.00000
  Ho3 Ho 0.26363 0.64363 0.64363 1.00000
  Ho4 Ho 0.35637 0.35637 0.73637 1.00000
  Ho5 Ho 0.35637 0.73637 0.35637 1.00000
  Ho6 Ho 0.73637 0.35637 0.35637 1.00000
  Er1 Er 0.88820 0.11180 0.50000 1.00000
  Er2 Er 0.24457 0.98231 0.24457 1.00000
  Er3 Er 0.24457 0.24457 0.98231 1.00000
  Er4 Er 0.01769 0.75543 0.75543 1.00000
  Er5 Er 0.75543 0.75543 0.01769 1.00000
  Er6 Er 0.75543 0.01769 0.75543 1.00000
  Er7 Er 0.50000 0.88820 0.11180 1.00000
  Er8 Er 0.11180 0.50000 0.88820 1.00000
  Er9 Er 0.11180 0.88820 0.50000 1.00000
  Er10 Er 0.50000 0.11180 0.88820 1.00000
  Er11 Er 0.88820 0.50000 0.11180 1.00000
  Er12 Er 0.98231 0.24457 0.24457 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
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