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Y5(HoEr6)2

Alexandria ALEX

Alex-ID: agm005656916 · Space group: P-1 (#2)

Basic Information

Formula
Y5(HoEr6)2
Alex-ID
agm005656916
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
599.22
ų
Cell a
5.9743
Å
Cell b
9.6458
Å
Cell c
12.0063
Å
α angle
119.14
°
β angle
95.86
°
γ angle
91.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(HoEr6)2
Y
5.00 · 26.3%
Ho
2.00 · 10.5%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
0.1222
eV/atom
Corrected total energy
-93.9057
eV
Raw total energy
-93.9057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.1280
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_311_spg2

Decomposition

Y5Er HoEr5 YEr5

Computed at

2023-06-26 14:57:57.411471

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: agm005656916).

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 agm005656916
data_agm005656916
_cell_length_a     5.97432
_cell_length_b     9.64580
_cell_length_c     12.00631
_cell_angle_alpha  119.14403
_cell_angle_beta   95.86305
_cell_angle_gamma  91.11608
_cell_volume       599.22166
_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 0.49954 0.62157 0.66871 1.00000
  Y2 Y 0.10251 0.69455 0.15629 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.89749 0.30545 0.84371 1.00000
  Y5 Y 0.50046 0.37843 0.33129 1.00000
  Ho1 Ho 0.71699 0.98739 0.91987 1.00000
  Ho2 Ho 0.28301 0.01261 0.08013 1.00000
  Er1 Er 0.83672 0.04503 0.22752 1.00000
  Er2 Er 0.03992 0.65826 0.84430 1.00000
  Er3 Er 0.57099 0.66809 0.98695 1.00000
  Er4 Er 0.07283 0.64203 0.45703 1.00000
  Er5 Er 0.61510 0.69289 0.28738 1.00000
  Er6 Er 0.57361 0.92322 0.60467 1.00000
  Er7 Er 0.42639 0.07678 0.39533 1.00000
  Er8 Er 0.92717 0.35797 0.54297 1.00000
  Er9 Er 0.38490 0.30711 0.71262 1.00000
  Er10 Er 0.96008 0.34174 0.15570 1.00000
  Er11 Er 0.42901 0.33191 0.01305 1.00000
  Er12 Er 0.16328 0.95497 0.77248 1.00000
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