Navigation

HEAS Data Platform · Materials Science Database

Ho12Er6Sc

Alexandria ALEX

Alex-ID: agm006114930 · Space group: R-3m (#166)

Basic Information

Formula
Ho12Er6Sc
Alex-ID
agm006114930
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
606.01
ų
Cell a
8.5613
Å
Cell b
8.5613
Å
Cell c
8.5613
Å
α angle
98.23
°
β angle
98.23
°
γ angle
98.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Er6Sc
Ho
12.00 · 63.2%
Er
6.00 · 31.6%
Sc
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
0.2195
eV/atom
Corrected total energy
-84.4801
eV
Raw total energy
-84.4801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.5684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Ho7Er2 HoErSc4 HoEr5

Computed at

2023-08-26 14:27:15.482118

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: agm006114930).

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 agm006114930
data_agm006114930
_cell_length_a     8.56130
_cell_length_b     8.56130
_cell_length_c     8.56130
_cell_angle_alpha  98.23026
_cell_angle_beta   98.23025
_cell_angle_gamma  98.23026
_cell_volume       606.01038
_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 0.75777 0.24223 0.50000 1.00000
  Ho2 Ho 0.35456 0.08371 0.35456 1.00000
  Ho3 Ho 0.35456 0.35456 0.08371 1.00000
  Ho4 Ho 0.91629 0.64544 0.64544 1.00000
  Ho5 Ho 0.64544 0.64544 0.91629 1.00000
  Ho6 Ho 0.64544 0.91629 0.64544 1.00000
  Ho7 Ho 0.50000 0.75777 0.24223 1.00000
  Ho8 Ho 0.24223 0.50000 0.75777 1.00000
  Ho9 Ho 0.24223 0.75777 0.50000 1.00000
  Ho10 Ho 0.50000 0.24223 0.75777 1.00000
  Ho11 Ho 0.75777 0.50000 0.24223 1.00000
  Ho12 Ho 0.08371 0.35456 0.35456 1.00000
  Er1 Er 0.90440 0.33722 0.90440 1.00000
  Er2 Er 0.90440 0.90440 0.33722 1.00000
  Er3 Er 0.33722 0.90440 0.90440 1.00000
  Er4 Er 0.09560 0.09560 0.66278 1.00000
  Er5 Er 0.09560 0.66278 0.09560 1.00000
  Er6 Er 0.66278 0.09560 0.09560 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link