Navigation

HEAS Data Platform · Materials Science Database

Y2Ho2Er5

Alexandria ALEX

Alex-ID: agm010047154 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho2Er5
Alex-ID
agm010047154
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.77
ų
Cell a
4.9734
Å
Cell b
7.8797
Å
Cell c
7.8965
Å
α angle
107.40
°
β angle
90.01
°
γ angle
108.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho2Er5
Y
2.00 · 22.2%
Ho
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-44.6820
eV
Raw total energy
-44.6820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_268_spg12

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2024-05-15 22:56:27.880399

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: agm010047154).

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 agm010047154
data_agm010047154
_cell_length_a     4.97337
_cell_length_b     7.87970
_cell_length_c     7.89646
_cell_angle_alpha  107.39658
_cell_angle_beta   90.01261
_cell_angle_gamma  108.34212
_cell_volume       278.77064
_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 0.77770 0.55552 0.66746 1.00000
  Y2 Y 0.22230 0.44448 0.33254 1.00000
  Ho1 Ho 0.44568 0.89133 0.66751 1.00000
  Ho2 Ho 0.55432 0.10867 0.33249 1.00000
  Er1 Er 0.11042 0.22080 0.66802 1.00000
  Er2 Er 0.88958 0.77920 0.33198 1.00000
  Er3 Er 0.33350 0.66707 0.99970 1.00000
  Er4 Er 0.66650 0.33293 0.00030 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
Get direct link