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Y6HoEr5

Alexandria ALEX

Alex-ID: agm014206019 · Space group: P-31m (#162)

Basic Information

Formula
Y6HoEr5
Alex-ID
agm014206019
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
376.97
ų
Cell a
6.1652
Å
Cell b
6.1652
Å
Cell c
11.4518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6HoEr5
Y
6.00 · 50.0%
Ho
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-66.0552
eV
Raw total energy
-66.0552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
17.3988
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB5C6_76_spg65

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2025-01-25 09:40:00

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: agm014206019).

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 agm014206019
data_agm014206019
_cell_length_a     6.16524
_cell_length_b     6.16524
_cell_length_c     11.45180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       376.96788
_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 0.33354 0.33354 0.25011 1.00000
  Y2 Y 0.00000 0.33354 0.74989 1.00000
  Y3 Y 0.33354 0.00000 0.74989 1.00000
  Y4 Y 0.66646 0.00000 0.25011 1.00000
  Y5 Y 0.00000 0.66646 0.25011 1.00000
  Y6 Y 0.66646 0.66646 0.74989 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33333 0.66667 0.50000 1.00000
  Er2 Er 0.66667 0.33333 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.33333 0.66667 0.00000 1.00000
  Er5 Er 0.66667 0.33333 0.50000 1.00000
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