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Ho5Er8Th

Alexandria ALEX

Alex-ID: agm006114101 · Space group: I-4 (#82)

Basic Information

Formula
Ho5Er8Th
Alex-ID
agm006114101
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
450.09
ų
Cell a
8.3651
Å
Cell b
8.3651
Å
Cell c
8.3651
Å
α angle
110.59
°
β angle
107.25
°
γ angle
110.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er8Th
Ho
5.00 · 35.7%
Er
8.00 · 57.1%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2985
eV/atom
Formation energy
0.2911
eV/atom
Corrected total energy
-62.7425
eV
Raw total energy
-62.7425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.2769
Total magnetisation
0.9675
μB

Additional Information

Prototype ID

AB5C8_156_spg5

Decomposition

Ho7Er2 HoEr5 Ho2Th

Computed at

2023-08-11 03:44:49.653194

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: agm006114101).

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 agm006114101
data_agm006114101
_cell_length_a     8.36512
_cell_length_b     8.36507
_cell_length_c     8.36512
_cell_angle_alpha  110.59289
_cell_angle_beta   107.25086
_cell_angle_gamma  110.59272
_cell_volume       450.09366
_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 0.03369 0.32739 0.13175 1.00000
  Ho2 Ho 0.86825 0.90195 0.19565 1.00000
  Ho3 Ho 0.80435 0.67261 0.70630 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.29370 0.09805 0.96631 1.00000
  Er1 Er 0.15440 0.73652 0.07623 1.00000
  Er2 Er 0.92377 0.07817 0.66030 1.00000
  Er3 Er 0.73972 0.25700 0.34370 1.00000
  Er4 Er 0.65630 0.39602 0.91330 1.00000
  Er5 Er 0.51729 0.60398 0.26028 1.00000
  Er6 Er 0.58213 0.92183 0.84560 1.00000
  Er7 Er 0.33970 0.26348 0.41787 1.00000
  Er8 Er 0.08670 0.74300 0.48271 1.00000
  Th1 Th 0.25000 0.50000 0.75000 1.00000
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