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Na2HoInCl6

Alexandria ALEX

Alex-ID: agm057233319 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Na2HoInCl6
Alex-ID
agm057233319
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
321.56
ų
Cell a
8.5199
Å
Cell b
8.5199
Å
Cell c
8.5199
Å
α angle
48.82
°
β angle
48.82
°
γ angle
48.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HoInCl6
Na
2.00 · 20.0%
Ho
1.00 · 10.0%
In
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-2.1673
eV/atom
Corrected total energy
-39.1826
eV
Raw total energy
-39.1826
eV

Electronic Structure

Indirect band gap
4.0179
eV
Direct band gap
4.1800
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Na3HoCl6 NaHo(InCl3)2

Computed at

2025-01-21 04:29:46

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: agm057233319).

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 agm057233319
data_agm057233319
_cell_length_a     8.51993
_cell_length_b     8.51993
_cell_length_c     8.51993
_cell_angle_alpha  48.82192
_cell_angle_beta   48.82192
_cell_angle_gamma  48.82192
_cell_volume       321.56481
_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
  Na1 Na 0.17838 0.17838 0.17838 1.00000
  Na2 Na 0.82162 0.82162 0.82162 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.24313 0.86736 0.58588 1.00000
  Cl2 Cl 0.58588 0.24313 0.86736 1.00000
  Cl3 Cl 0.86736 0.58588 0.24313 1.00000
  Cl4 Cl 0.41412 0.75687 0.13264 1.00000
  Cl5 Cl 0.13264 0.41412 0.75687 1.00000
  Cl6 Cl 0.75687 0.13264 0.41412 1.00000
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