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Ho5Er2

Alexandria ALEX

Alex-ID: agm017661955 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho5Er2
Alex-ID
agm017661955
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.95
ų
Cell a
17.5674
Å
Cell b
17.5674
Å
Cell c
17.5674
Å
α angle
168.54
°
β angle
168.54
°
γ angle
16.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er2
Ho
5.00 · 71.4%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-31.8611
eV
Raw total energy
-31.8611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8421
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5_22_spg139

Decomposition

Ho7Er2 HoEr5

Computed at

2025-05-02 18:24:05

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: agm017661955).

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 agm017661955
data_agm017661955
_cell_length_a     17.56739
_cell_length_b     17.56739
_cell_length_c     17.56739
_cell_angle_alpha  168.54164
_cell_angle_beta   168.54164
_cell_angle_gamma  16.23181
_cell_volume       213.94504
_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 0.71418 0.71418 0.00000 1.00000
  Ho2 Ho 0.28582 0.28582 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.85739 0.85739 0.00000 1.00000
  Ho5 Ho 0.14261 0.14261 0.00000 1.00000
  Er1 Er 0.57127 0.57127 0.00000 1.00000
  Er2 Er 0.42873 0.42873 0.00000 1.00000
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