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Y6Ho4Er

Alexandria ALEX

Alex-ID: agm003662974 · Space group: I-42m (#121)

Basic Information

Formula
Y6Ho4Er
Alex-ID
agm003662974
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
365.09
ų
Cell a
6.5211
Å
Cell b
6.5211
Å
Cell c
9.7452
Å
α angle
109.55
°
β angle
109.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ho4Er
Y
6.00 · 54.5%
Ho
4.00 · 36.4%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3008
eV/atom
Formation energy
0.2959
eV/atom
Corrected total energy
-58.4004
eV
Raw total energy
-58.4004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Ho7Er2 Y5Er Y5Ho

Computed at

2022-04-08 15:19:56.095274

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: agm003662974).

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 agm003662974
data_agm003662974
_cell_length_a     6.52112
_cell_length_b     6.52112
_cell_length_c     9.74516
_cell_angle_alpha  109.54715
_cell_angle_beta   109.54715
_cell_angle_gamma  90.00000
_cell_volume       365.08569
_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
  Y1 Y 0.86054 0.48758 0.34811 1.00000
  Y2 Y 0.48758 0.86054 0.34811 1.00000
  Y3 Y 0.51242 0.51242 0.65189 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Y5 Y 0.13946 0.13946 0.65189 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.04794 0.68893 0.73687 1.00000
  Ho2 Ho 0.95206 0.95206 0.26313 1.00000
  Ho3 Ho 0.68893 0.04794 0.73687 1.00000
  Ho4 Ho 0.31107 0.31107 0.26313 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
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