Navigation

HEAS Data Platform · Materials Science Database

Ho12Er6Th

Alexandria ALEX

Alex-ID: agm006116094 · Space group: R-3m (#166)

Basic Information

Formula
Ho12Er6Th
Alex-ID
agm006116094
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
613.40
ų
Cell a
8.6463
Å
Cell b
8.6463
Å
Cell c
8.6463
Å
α angle
99.93
°
β angle
99.93
°
γ angle
99.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Er6Th
Ho
12.00 · 63.2%
Er
6.00 · 31.6%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2263
eV/atom
Formation energy
0.2206
eV/atom
Corrected total energy
-85.5496
eV
Raw total energy
-85.5496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
35.4903
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Ho7Er2 HoEr5 Ho2Th

Computed at

2023-08-25 19:24:01.567190

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: agm006116094).

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 agm006116094
data_agm006116094
_cell_length_a     8.64627
_cell_length_b     8.64627
_cell_length_c     8.64627
_cell_angle_alpha  99.92766
_cell_angle_beta   99.92766
_cell_angle_gamma  99.92766
_cell_volume       613.40463
_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 0.75630 0.24370 0.50000 1.00000
  Ho2 Ho 0.34616 0.07627 0.34616 1.00000
  Ho3 Ho 0.34616 0.34616 0.07627 1.00000
  Ho4 Ho 0.92373 0.65384 0.65384 1.00000
  Ho5 Ho 0.65384 0.65384 0.92373 1.00000
  Ho6 Ho 0.65384 0.92373 0.65384 1.00000
  Ho7 Ho 0.50000 0.75630 0.24370 1.00000
  Ho8 Ho 0.24370 0.50000 0.75630 1.00000
  Ho9 Ho 0.24370 0.75630 0.50000 1.00000
  Ho10 Ho 0.50000 0.24370 0.75630 1.00000
  Ho11 Ho 0.75630 0.50000 0.24370 1.00000
  Ho12 Ho 0.07627 0.34616 0.34616 1.00000
  Er1 Er 0.89330 0.33477 0.89330 1.00000
  Er2 Er 0.89330 0.89330 0.33477 1.00000
  Er3 Er 0.33477 0.89330 0.89330 1.00000
  Er4 Er 0.10670 0.10670 0.66523 1.00000
  Er5 Er 0.10670 0.66523 0.10670 1.00000
  Er6 Er 0.66523 0.10670 0.10670 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
Get direct link