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Y3(HoEr)4

Alexandria ALEX

Alex-ID: agm005693123 · Space group: Immm (#71)

Basic Information

Formula
Y3(HoEr)4
Alex-ID
agm005693123
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.74
ų
Cell a
3.5297
Å
Cell b
11.1220
Å
Cell c
10.7547
Å
α angle
121.14
°
β angle
99.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(HoEr)4
Y
3.00 · 27.3%
Ho
4.00 · 36.4%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
0.1771
eV/atom
Corrected total energy
-54.0067
eV
Raw total energy
-54.0067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
15.6140
Total magnetisation
0.1552
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

Ho7Er2 Y5Er HoEr5

Computed at

2023-06-30 01:38:52.623633

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: agm005693123).

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 agm005693123
data_agm005693123
_cell_length_a     3.52970
_cell_length_b     11.12195
_cell_length_c     10.75467
_cell_angle_alpha  121.13650
_cell_angle_beta   99.39447
_cell_angle_gamma  89.99992
_cell_volume       354.74267
_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 0.89132 0.89139 0.78279 1.00000
  Y2 Y 0.10868 0.10861 0.21721 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.77821 0.27847 0.55695 1.00000
  Ho2 Ho 0.22179 0.72153 0.44305 1.00000
  Ho3 Ho 0.50000 0.79328 1.00000 1.00000
  Ho4 Ho 0.50000 0.20672 0.00000 1.00000
  Er1 Er 0.67101 0.43067 0.34104 1.00000
  Er2 Er 0.32899 0.08962 0.65896 1.00000
  Er3 Er 0.32899 0.56933 0.65896 1.00000
  Er4 Er 0.67101 0.91038 0.34104 1.00000
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