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Ho2Er7Hf

Alexandria ALEX

Alex-ID: agm012936637 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Er7Hf
Alex-ID
agm012936637
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.59
ų
Cell a
3.4492
Å
Cell b
8.4106
Å
Cell c
11.6176
Å
α angle
68.47
°
β angle
72.70
°
γ angle
78.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er7Hf
Ho
2.00 · 20.0%
Er
7.00 · 70.0%
Hf
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
0.0676
eV/atom
Corrected total energy
-50.3746
eV
Raw total energy
-50.3746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3840
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C7_419_spg2

Decomposition

Ho7Er2 HoEr5 Hf

Computed at

2024-06-04 05:43:51.606001

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: agm012936637).

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 agm012936637
data_agm012936637
_cell_length_a     3.44921
_cell_length_b     8.41060
_cell_length_c     11.61763
_cell_angle_alpha  68.46923
_cell_angle_beta   72.70273
_cell_angle_gamma  78.18914
_cell_volume       297.59259
_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 0.60717 0.63338 0.07548 1.00000
  Ho2 Ho 0.39283 0.36662 0.92452 1.00000
  Er1 Er 0.90439 0.42232 0.38364 1.00000
  Er2 Er 0.09561 0.57768 0.61636 1.00000
  Er3 Er 0.30594 0.78830 0.80007 1.00000
  Er4 Er 0.69406 0.21170 0.19993 1.00000
  Er5 Er 0.70243 0.16163 0.71703 1.00000
  Er6 Er 0.29757 0.83837 0.28297 1.00000
  Er7 Er 0.50000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
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