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HoEr4Ru

Alexandria ALEX

Alex-ID: agm003757154 · Space group: Immm (#71)

Basic Information

Formula
HoEr4Ru
Alex-ID
agm003757154
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.43
ų
Cell a
5.9836
Å
Cell b
7.3502
Å
Cell c
9.0757
Å
α angle
113.89
°
β angle
109.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr4Ru
Ho
2.00 · 16.7%
Er
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-0.1391
eV/atom
Corrected total energy
-65.8805
eV
Raw total energy
-65.8805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
15.5759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

Ho7Er2 HoEr5 Er3Ru

Computed at

2022-05-02 10:40:02.619522

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: agm003757154).

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 agm003757154
data_agm003757154
_cell_length_a     5.98356
_cell_length_b     7.35017
_cell_length_c     9.07573
_cell_angle_alpha  113.88735
_cell_angle_beta   109.24446
_cell_angle_gamma  89.99891
_cell_volume       340.42642
_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 0.79983 0.80003 0.60007 1.00000
  Ho2 Ho 0.20017 0.19997 0.39993 1.00000
  Er1 Er 0.17153 0.67173 0.34347 1.00000
  Er2 Er 0.38588 0.13440 0.77174 1.00000
  Er3 Er 1.00000 0.20873 1.00000 1.00000
  Er4 Er 0.61412 0.36267 0.22826 1.00000
  Er5 Er 0.82847 0.32827 0.65653 1.00000
  Er6 Er 0.61412 0.86560 0.22826 1.00000
  Er7 Er 0.00000 0.79127 0.00000 1.00000
  Er8 Er 0.38588 0.63733 0.77174 1.00000
  Ru1 Ru 0.26170 0.50018 0.00034 1.00000
  Ru2 Ru 0.73830 0.49982 0.99966 1.00000
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