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Na2HoIO6

Alexandria ALEX

Alex-ID: agm004951663 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na2HoIO6
Alex-ID
agm004951663
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
258.79
ų
Cell a
5.6321
Å
Cell b
5.7240
Å
Cell c
8.0276
Å
α angle
90.00
°
β angle
90.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HoIO6
Na
4.00 · 20.0%
Ho
2.00 · 10.0%
I
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0962
eV/atom
Corrected total energy
-118.9550
eV
Raw total energy
-110.5275
eV

Electronic Structure

Indirect band gap
2.4369
eV
Direct band gap
2.4369
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_751_spg14

Decomposition

Na2HoIO6

Computed at

2022-07-30 18:57:18.441656

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: agm004951663).

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 agm004951663
data_agm004951663
_cell_length_a     5.63211
_cell_length_b     5.72395
_cell_length_c     8.02761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.10213
_cell_angle_gamma  90.00000
_cell_volume       258.79313
_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 0.00743 0.96662 0.25099 1.00000
  Na2 Na 0.50743 0.53338 0.75099 1.00000
  Na3 Na 0.99257 0.03338 0.74901 1.00000
  Na4 Na 0.49257 0.46662 0.24901 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.00000 1.00000
  O1 O 0.27081 0.68901 0.04159 1.00000
  O2 O 0.77081 0.81099 0.54159 1.00000
  O3 O 0.72919 0.31099 0.95841 1.00000
  O4 O 0.22919 0.18901 0.45841 1.00000
  O5 O 0.31669 0.72909 0.45281 1.00000
  O6 O 0.81669 0.77091 0.95281 1.00000
  O7 O 0.68331 0.27091 0.54719 1.00000
  O8 O 0.18331 0.22909 0.04719 1.00000
  O9 O 0.91465 0.52585 0.22821 1.00000
  O10 O 0.41465 0.97415 0.72821 1.00000
  O11 O 0.08535 0.47415 0.77179 1.00000
  O12 O 0.58535 0.02585 0.27179 1.00000
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