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Y2Ho3Er2

Alexandria ALEX

Alex-ID: agm018249474 · Space group: R3m (#160)

Basic Information

Formula
Y2Ho3Er2
Alex-ID
agm018249474
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
219.10
ų
Cell a
3.5666
Å
Cell b
3.5666
Å
Cell c
20.3134
Å
α angle
79.89
°
β angle
100.11
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho3Er2
Y
2.00 · 28.6%
Ho
3.00 · 42.9%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-35.7349
eV
Raw total energy
-35.7349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.9385
Total magnetisation
0.0403
μB

Additional Information

Prototype ID

A2B2C3_797_spg164

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2025-04-22 21:00:10

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: agm018249474).

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 agm018249474
data_agm018249474
_cell_length_a     3.56655
_cell_length_b     3.56655
_cell_length_c     20.31339
_cell_angle_alpha  79.88656
_cell_angle_beta   100.11344
_cell_angle_gamma  120.01437
_cell_volume       219.09527
_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 0.75823 0.24177 0.92627 1.00000
  Y2 Y 0.18987 0.81013 0.07342 1.00000
  Ho1 Ho 0.14316 0.85684 0.50072 1.00000
  Ho2 Ho 0.61980 0.38020 0.21725 1.00000
  Ho3 Ho 0.32953 0.67047 0.78219 1.00000
  Er1 Er 0.56971 0.43029 0.64154 1.00000
  Er2 Er 0.38169 0.61831 0.35861 1.00000
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