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Y5(Ho6Er)2

Alexandria ALEX

Alex-ID: agm005648372 · Space group: P-1 (#2)

Basic Information

Formula
Y5(Ho6Er)2
Alex-ID
agm005648372
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
603.52
ų
Cell a
5.9903
Å
Cell b
9.6730
Å
Cell c
12.0356
Å
α angle
119.24
°
β angle
95.87
°
γ angle
90.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(Ho6Er)2
Y
5.00 · 26.3%
Ho
12.00 · 63.2%
Er
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
0.1197
eV/atom
Corrected total energy
-94.1088
eV
Raw total energy
-94.1088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4917
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_311_spg2

Decomposition

YHo8 Ho7Er2 Y5Ho

Computed at

2023-06-26 14:49:27.200790

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: agm005648372).

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 agm005648372
data_agm005648372
_cell_length_a     5.99030
_cell_length_b     9.67296
_cell_length_c     12.03561
_cell_angle_alpha  119.24236
_cell_angle_beta   95.86633
_cell_angle_gamma  90.98543
_cell_volume       603.51602
_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 0.50007 0.62195 0.66887 1.00000
  Y2 Y 0.10262 0.69460 0.15641 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.89738 0.30540 0.84359 1.00000
  Y5 Y 0.49993 0.37805 0.33113 1.00000
  Ho1 Ho 0.83755 0.04560 0.22713 1.00000
  Ho2 Ho 0.04003 0.65851 0.84500 1.00000
  Ho3 Ho 0.57104 0.66831 0.98730 1.00000
  Ho4 Ho 0.07464 0.64149 0.45646 1.00000
  Ho5 Ho 0.61485 0.69229 0.28777 1.00000
  Ho6 Ho 0.57352 0.92346 0.60524 1.00000
  Ho7 Ho 0.42648 0.07654 0.39476 1.00000
  Ho8 Ho 0.92536 0.35851 0.54354 1.00000
  Ho9 Ho 0.38515 0.30771 0.71223 1.00000
  Ho10 Ho 0.95997 0.34149 0.15500 1.00000
  Ho11 Ho 0.42896 0.33169 0.01270 1.00000
  Ho12 Ho 0.16245 0.95440 0.77287 1.00000
  Er1 Er 0.71703 0.98740 0.92021 1.00000
  Er2 Er 0.28297 0.01260 0.07979 1.00000
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