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Y2Ho5Er2

Alexandria ALEX

Alex-ID: agm009082010 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho5Er2
Alex-ID
agm009082010
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.73
ų
Cell a
9.4428
Å
Cell b
9.4428
Å
Cell c
9.4544
Å
α angle
64.60
°
β angle
64.60
°
γ angle
21.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho5Er2
Y
2.00 · 22.2%
Ho
5.00 · 55.6%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-44.9585
eV
Raw total energy
-44.9585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0559
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2024-08-05 05:18:43.363111

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: agm009082010).

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 agm009082010
data_agm009082010
_cell_length_a     9.44275
_cell_length_b     9.44275
_cell_length_c     9.45437
_cell_angle_alpha  64.59855
_cell_angle_beta   64.59855
_cell_angle_gamma  21.72740
_cell_volume       280.72985
_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 0.14740 0.14740 0.33443 1.00000
  Y2 Y 0.85260 0.85260 0.66557 1.00000
  Ho1 Ho 0.33355 0.33355 0.00118 1.00000
  Ho2 Ho 0.66645 0.66645 0.99882 1.00000
  Ho3 Ho 0.18483 0.18483 0.66599 1.00000
  Ho4 Ho 0.81517 0.81517 0.33401 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.48161 0.48161 0.33248 1.00000
  Er2 Er 0.51839 0.51839 0.66752 1.00000
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