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HoThRuI

Alexandria ALEX

Alex-ID: agm005197793 · Space group: R3m (#160)

Basic Information

Formula
HoThRuI
Alex-ID
agm005197793
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
118.77
ų
Cell a
4.1052
Å
Cell b
4.1047
Å
Cell c
8.4752
Å
α angle
90.00
°
β angle
103.97
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoThRuI
Ho
1.00 · 25.0%
Th
1.00 · 25.0%
Ru
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.7127
eV/atom
Corrected total energy
-25.6779
eV
Raw total energy
-25.6779
eV

Electronic Structure

Indirect band gap
0.1720
eV
Direct band gap
0.2766
eV
DOS at Fermi level
0.4268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Th7Ru3 Ho20Ru5I24 ThRu Ho5Ru2

Computed at

2022-07-10 17:14:02.816977

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: agm005197793).

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 agm005197793
data_agm005197793
_cell_length_a     4.10520
_cell_length_b     4.10475
_cell_length_c     8.47520
_cell_angle_alpha  90.00274
_cell_angle_beta   103.97134
_cell_angle_gamma  120.00614
_cell_volume       118.76795
_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 0.51343 0.15456 0.68358 1.00000
  Th1 Th 0.08491 0.94024 0.04005 1.00000
  Ru1 Ru 0.30550 0.55063 0.87173 1.00000
  I1 I 0.97407 0.38537 0.37430 1.00000
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