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YHo8Er3

Alexandria ALEX

Alex-ID: agm017371141 · Space group: P1 (#1)

Basic Information

Formula
YHo8Er3
Alex-ID
agm017371141
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
377.27
ų
Cell a
6.6513
Å
Cell b
7.2158
Å
Cell c
8.3715
Å
α angle
89.97
°
β angle
102.21
°
γ angle
105.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo8Er3
Y
1.00 · 8.3%
Ho
8.00 · 66.7%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
0.0038
eV/atom
Corrected total energy
-56.7342
eV
Raw total energy
-56.7342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
21.5423
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C8_193_spg160

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2025-02-26 06:17:19

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: agm017371141).

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 agm017371141
data_agm017371141
_cell_length_a     6.65126
_cell_length_b     7.21581
_cell_length_c     8.37148
_cell_angle_alpha  89.97042
_cell_angle_beta   102.21110
_cell_angle_gamma  105.74312
_cell_volume       377.27045
_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 0.78104 0.57183 0.52849 1.00000
  Ho1 Ho 0.44727 0.73869 0.19414 1.00000
  Ho2 Ho 0.44698 0.23823 0.19434 1.00000
  Ho3 Ho 0.89152 0.59976 0.13775 1.00000
  Ho4 Ho 0.22662 0.93375 0.47233 1.00000
  Ho5 Ho 0.78177 0.07217 0.52855 1.00000
  Ho6 Ho 0.11425 0.40458 0.86195 1.00000
  Ho7 Ho 0.55762 0.26523 0.80642 1.00000
  Ho8 Ho 0.55685 0.76680 0.80600 1.00000
  Er1 Er 0.89165 0.09950 0.13973 1.00000
  Er2 Er 0.22452 0.43245 0.47167 1.00000
  Er3 Er 0.11366 0.90563 0.86205 1.00000
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