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Y3Ho4Er

Alexandria ALEX

Alex-ID: agm048273638 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Y3Ho4Er
Alex-ID
agm048273638
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
501.83
ų
Cell a
6.1520
Å
Cell b
7.1166
Å
Cell c
11.4623
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho4Er
Y
6.00 · 37.5%
Ho
8.00 · 50.0%
Er
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
0.0074
eV/atom
Corrected total energy
-84.4137
eV
Raw total energy
-84.4137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.8927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_359_spg31

Decomposition

Ho7Er2 Y5Er Y5Ho

Computed at

2025-02-06 19:03:26

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: agm048273638).

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 agm048273638
data_agm048273638
_cell_length_a     6.15198
_cell_length_b     7.11663
_cell_length_c     11.46227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       501.83345
_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 0.16706 0.31037 0.50000 1.00000
  Y2 Y 0.49863 0.81061 0.25078 1.00000
  Y3 Y 0.50137 0.31061 0.24922 1.00000
  Y4 Y 0.83294 0.81037 0.00000 1.00000
  Y5 Y 0.50137 0.31061 0.75078 1.00000
  Y6 Y 0.49863 0.81061 0.74922 1.00000
  Ho1 Ho 0.16539 0.81076 0.50000 1.00000
  Ho2 Ho 0.66782 0.56094 0.50000 1.00000
  Ho3 Ho 0.99982 0.06057 0.25009 1.00000
  Ho4 Ho 0.00018 0.56057 0.24991 1.00000
  Ho5 Ho 0.33218 0.06094 0.00000 1.00000
  Ho6 Ho 0.83461 0.31076 0.00000 1.00000
  Ho7 Ho 0.00018 0.56057 0.75009 1.00000
  Ho8 Ho 0.99982 0.06057 0.74991 1.00000
  Er1 Er 0.66790 0.06026 0.50000 1.00000
  Er2 Er 0.33210 0.56026 0.00000 1.00000
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