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Y4Ho2Er

Alexandria ALEX

Alex-ID: agm017100879 · Space group: R3m (#160)

Basic Information

Formula
Y4Ho2Er
Alex-ID
agm017100879
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
223.56
ų
Cell a
3.6065
Å
Cell b
3.6065
Å
Cell c
19.9527
Å
α angle
84.83
°
β angle
95.17
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ho2Er
Y
4.00 · 57.1%
Ho
2.00 · 28.6%
Er
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
0.0027
eV/atom
Corrected total energy
-39.5531
eV
Raw total energy
-39.5531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
11.6481
Total magnetisation
-0.1978
μB

Additional Information

Prototype ID

AB2C4_1903_spg166

Decomposition

Ho7Er2 Y5Er Y5Ho

Computed at

2025-01-07 05:29:09

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: agm017100879).

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 agm017100879
data_agm017100879
_cell_length_a     3.60646
_cell_length_b     3.60646
_cell_length_c     19.95268
_cell_angle_alpha  84.83028
_cell_angle_beta   95.16972
_cell_angle_gamma  119.98603
_cell_volume       223.55870
_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 0.66519 0.33481 0.92800 1.00000
  Y2 Y 0.38038 0.61962 0.07240 1.00000
  Y3 Y 0.76343 0.23657 0.21654 1.00000
  Y4 Y 0.28403 0.71597 0.78402 1.00000
  Ho1 Ho 0.57077 0.42923 0.64044 1.00000
  Ho2 Ho 0.47813 0.52187 0.35920 1.00000
  Er1 Er 0.85826 0.14174 0.49940 1.00000
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