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Y(Ho4Er)3

Alexandria ALEX

Alex-ID: agm005882893 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Y(Ho4Er)3
Alex-ID
agm005882893
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
495.29
ų
Cell a
4.9857
Å
Cell b
4.9857
Å
Cell c
19.9257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ho4Er)3
Y
1.00 · 6.3%
Ho
12.00 · 75.0%
Er
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-74.7500
eV
Raw total energy
-74.7500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

YHo8 Ho7Er2 Y5Ho

Computed at

2023-07-24 03:41:44.585429

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: agm005882893).

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 agm005882893
data_agm005882893
_cell_length_a     4.98568
_cell_length_b     4.98568
_cell_length_c     19.92572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       495.29333
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.25067 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.74933 1.00000
  Ho5 Ho 0.50000 0.00000 0.12604 1.00000
  Ho6 Ho 0.50000 0.00000 0.37527 1.00000
  Ho7 Ho 0.50000 0.00000 0.62473 1.00000
  Ho8 Ho 0.50000 0.00000 0.87396 1.00000
  Ho9 Ho 0.00000 0.50000 0.12604 1.00000
  Ho10 Ho 0.00000 0.50000 0.37527 1.00000
  Ho11 Ho 0.00000 0.50000 0.62473 1.00000
  Ho12 Ho 0.00000 0.50000 0.87396 1.00000
  Er1 Er 0.00000 0.00000 0.25058 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.74942 1.00000
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