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Cs2NaHoI6

Alexandria ALEX

Alex-ID: agm017439166 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cs2NaHoI6
Alex-ID
agm017439166
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
490.87
ų
Cell a
8.5659
Å
Cell b
8.5659
Å
Cell c
7.7249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaHoI6
Cs
2.00 · 20.0%
Na
1.00 · 10.0%
Ho
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4554
eV/atom
Corrected total energy
-31.4647
eV
Raw total energy
-31.4647
eV

Electronic Structure

Indirect band gap
3.2806
eV
Direct band gap
3.2806
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_0_spg164

Decomposition

Cs2NaHoI6

Computed at

2024-12-19 08:20:49

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: agm017439166).

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 agm017439166
data_agm017439166
_cell_length_a     8.56589
_cell_length_b     8.56589
_cell_length_c     7.72489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       490.87156
_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
  Cs1 Cs 0.33333 0.66667 0.80810 1.00000
  Cs2 Cs 0.66667 0.33333 0.19190 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  I1 I 0.66915 0.83457 0.23054 1.00000
  I2 I 0.16543 0.33085 0.23054 1.00000
  I3 I 0.16543 0.83457 0.23054 1.00000
  I4 I 0.83457 0.66915 0.76946 1.00000
  I5 I 0.83457 0.16543 0.76946 1.00000
  I6 I 0.33085 0.16543 0.76946 1.00000
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