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Ho6Th2Cl

Alexandria ALEX

Alex-ID: agm097476497 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho6Th2Cl
Alex-ID
agm097476497
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
271.59
ų
Cell a
5.2086
Å
Cell b
5.2086
Å
Cell c
10.0109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Th2Cl
Ho
6.00 · 66.7%
Th
2.00 · 22.2%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-0.2540
eV/atom
Corrected total energy
-45.8556
eV
Raw total energy
-45.8556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Ho2Th Ho HoCl3

Computed at

2025-04-06 19:48:13

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: agm097476497).

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 agm097476497
data_agm097476497
_cell_length_a     5.20857
_cell_length_b     5.20857
_cell_length_c     10.01092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.58850
_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 0.73232 1.00000
  Ho2 Ho 0.50000 0.50000 0.26768 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.50000 0.50000 1.00000
  Ho5 Ho 0.50000 0.00000 0.00000 1.00000
  Ho6 Ho 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.74328 1.00000
  Th2 Th 0.00000 0.00000 0.25672 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
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