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Ho4Er5

Alexandria ALEX

Alex-ID: agm005536780 · Space group: Immm (#71)

Basic Information

Formula
Ho4Er5
Alex-ID
agm005536780
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.78
ų
Cell a
3.5691
Å
Cell b
8.9673
Å
Cell c
8.9673
Å
α angle
92.02
°
β angle
78.51
°
γ angle
78.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Er5
Ho
4.00 · 44.4%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
0.0415
eV/atom
Corrected total energy
-40.7552
eV
Raw total energy
-40.7552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6717
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A4B5_125_spg71

Decomposition

Ho7Er2 HoEr5

Computed at

2023-05-28 07:18:02.598416

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: agm005536780).

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 agm005536780
data_agm005536780
_cell_length_a     3.56908
_cell_length_b     8.96732
_cell_length_c     8.96732
_cell_angle_alpha  92.01756
_cell_angle_beta   78.51340
_cell_angle_gamma  78.51340
_cell_volume       274.78020
_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
  Ho1 Ho 0.35628 0.62114 0.66708 1.00000
  Ho2 Ho 0.35628 0.00041 0.28781 1.00000
  Ho3 Ho 0.64372 0.71219 0.99959 1.00000
  Ho4 Ho 0.64372 0.33292 0.37886 1.00000
  Er1 Er 0.00000 0.04066 0.95934 1.00000
  Er2 Er 1.00000 0.29267 0.70733 1.00000
  Er3 Er 0.00000 0.66667 0.33333 1.00000
  Er4 Er 0.29272 0.37353 0.04020 1.00000
  Er5 Er 0.70728 0.95980 0.62647 1.00000
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