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HoEr5Mg6

Alexandria ALEX

Alex-ID: agm061676089 · Space group: Immm (#71)

Basic Information

Formula
HoEr5Mg6
Alex-ID
agm061676089
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
320.82
ų
Cell a
9.2242
Å
Cell b
9.2242
Å
Cell c
9.2242
Å
α angle
146.30
°
β angle
131.97
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr5Mg6
Ho
1.00 · 8.3%
Er
5.00 · 41.7%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.0681
eV/atom
Corrected total energy
-37.7780
eV
Raw total energy
-37.7780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
16.7355
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

HoEr3Mg4 ErMg

Computed at

2025-01-22 19:39:33

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: agm061676089).

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 agm061676089
data_agm061676089
_cell_length_a     9.22422
_cell_length_b     9.22422
_cell_length_c     9.22422
_cell_angle_alpha  146.30088
_cell_angle_beta   131.96653
_cell_angle_gamma  59.95639
_cell_volume       320.81963
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.83315 0.33315 0.50000 1.00000
  Er2 Er 0.66650 0.66650 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Er4 Er 0.33350 0.33350 0.00000 1.00000
  Er5 Er 0.16685 0.66685 0.50000 1.00000
  Mg1 Mg 0.41695 0.16681 0.25014 1.00000
  Mg2 Mg 0.91666 0.16681 0.74986 1.00000
  Mg3 Mg 0.25029 0.50000 0.75029 1.00000
  Mg4 Mg 0.74971 0.50000 0.24971 1.00000
  Mg5 Mg 0.08334 0.83319 0.25014 1.00000
  Mg6 Mg 0.58305 0.83319 0.74986 1.00000
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