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Y8Ho4Er3

Alexandria ALEX

Alex-ID: agm003384124 · Space group: C2/m (#12)

Basic Information

Formula
Y8Ho4Er3
Alex-ID
agm003384124
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
496.74
ų
Cell a
6.7208
Å
Cell b
9.2538
Å
Cell c
9.2538
Å
α angle
87.52
°
β angle
111.33
°
γ angle
111.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Ho4Er3
Y
8.00 · 53.3%
Ho
4.00 · 26.7%
Er
3.00 · 20.0%

Energy & Stability

Energy above hull
0.4109
eV/atom
Formation energy
0.4055
eV/atom
Corrected total energy
-77.6240
eV
Raw total energy
-77.6240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
30.7872
Total magnetisation
0.0284
μB

Additional Information

Prototype ID

A3B4C8_67_spg12

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2022-03-13 14:21:57.911669

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: agm003384124).

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 agm003384124
data_agm003384124
_cell_length_a     6.72080
_cell_length_b     9.25378
_cell_length_c     9.25378
_cell_angle_alpha  87.52152
_cell_angle_beta   111.32928
_cell_angle_gamma  111.32928
_cell_volume       496.74159
_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 0.52252 0.26545 0.26545 1.00000
  Y2 Y 0.00000 0.64283 0.35717 1.00000
  Y3 Y 0.00359 0.26716 0.26716 1.00000
  Y4 Y 0.50000 0.74944 0.25056 1.00000
  Y5 Y 0.50000 0.25056 0.74944 1.00000
  Y6 Y 0.99641 0.73284 0.73284 1.00000
  Y7 Y 0.00000 0.35717 0.64283 1.00000
  Y8 Y 0.47748 0.73455 0.73455 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
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