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HoEr6Mg

Alexandria ALEX

Alex-ID: agm003769002 · Space group: R-3 (#148)

Basic Information

Formula
HoEr6Mg
Alex-ID
agm003769002
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
243.04
ų
Cell a
9.2444
Å
Cell b
8.4656
Å
Cell c
6.2674
Å
α angle
47.52
°
β angle
42.46
°
γ angle
56.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr6Mg
Ho
1.00 · 12.5%
Er
6.00 · 75.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
0.1414
eV/atom
Corrected total energy
-32.4192
eV
Raw total energy
-32.4192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5497
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

HoErMg Er2Mg HoEr5

Computed at

2022-04-20 04:46:53.795279

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: agm003769002).

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 agm003769002
data_agm003769002
_cell_length_a     9.24441
_cell_length_b     8.46556
_cell_length_c     6.26736
_cell_angle_alpha  47.51798
_cell_angle_beta   42.45515
_cell_angle_gamma  56.89922
_cell_volume       243.03775
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.04477 0.47158 0.72721 1.00000
  Er2 Er 0.75658 0.95491 0.76033 1.00000
  Er3 Er 0.52824 0.24352 0.18329 1.00000
  Er4 Er 0.24342 0.04509 0.23967 1.00000
  Er5 Er 0.95523 0.52842 0.27279 1.00000
  Er6 Er 0.47176 0.75648 0.81671 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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