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Y2Ho5Er12

Alexandria ALEX

Alex-ID: agm005656889 · Space group: P-1 (#2)

Basic Information

Formula
Y2Ho5Er12
Alex-ID
agm005656889
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
585.24
ų
Cell a
6.0951
Å
Cell b
10.5538
Å
Cell c
12.6740
Å
α angle
133.83
°
β angle
94.71
°
γ angle
84.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho5Er12
Y
2.00 · 10.5%
Ho
5.00 · 26.3%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-90.1169
eV
Raw total energy
-90.1169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2023-06-26 14:31:46.766959

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: agm005656889).

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 agm005656889
data_agm005656889
_cell_length_a     6.09509
_cell_length_b     10.55376
_cell_length_c     12.67400
_cell_angle_alpha  133.82746
_cell_angle_beta   94.71222
_cell_angle_gamma  84.40853
_cell_volume       585.23789
_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 0.57920 0.84178 0.81525 1.00000
  Y2 Y 0.42080 0.15822 0.18475 1.00000
  Ho1 Ho 0.26160 0.47388 0.55313 1.00000
  Ho2 Ho 0.15792 0.68439 0.13184 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.84208 0.31561 0.86816 1.00000
  Ho5 Ho 0.73840 0.52612 0.44687 1.00000
  Er1 Er 0.94697 0.10443 0.28933 1.00000
  Er2 Er 0.10400 0.78879 0.92118 1.00000
  Er3 Er 0.63139 0.73536 0.02624 1.00000
  Er4 Er 0.21123 0.58029 0.34290 1.00000
  Er5 Er 0.68466 0.63149 0.23692 1.00000
  Er6 Er 0.52646 0.94795 0.60500 1.00000
  Er7 Er 0.47354 0.05205 0.39500 1.00000
  Er8 Er 0.78877 0.41971 0.65710 1.00000
  Er9 Er 0.31534 0.36851 0.76308 1.00000
  Er10 Er 0.89600 0.21121 0.07882 1.00000
  Er11 Er 0.36861 0.26464 0.97376 1.00000
  Er12 Er 0.05303 0.89557 0.71067 1.00000
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