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NaCa2IO6

Alexandria ALEX

Alex-ID: agm005273083 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NaCa2IO6
Alex-ID
agm005273083
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
264.79
ų
Cell a
5.8660
Å
Cell b
5.5893
Å
Cell c
9.7339
Å
α angle
56.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa2IO6
Na
2.00 · 10.0%
Ca
4.00 · 20.0%
I
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2243
eV/atom
Corrected total energy
-117.7315
eV
Raw total energy
-109.3041
eV

Electronic Structure

Indirect band gap
2.6500
eV
Direct band gap
2.7545
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

NaCa2IO6

Computed at

2023-05-08 12:06:08.085389

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: agm005273083).

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 agm005273083
data_agm005273083
_cell_length_a     5.86596
_cell_length_b     5.58935
_cell_length_c     9.73391
_cell_angle_alpha  56.06632
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.78953
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.94364 0.27832 0.24132 1.00000
  Ca2 Ca 0.44364 0.72168 0.25868 1.00000
  Ca3 Ca 0.05636 0.72168 0.75868 1.00000
  Ca4 Ca 0.55636 0.27832 0.74132 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.23663 0.24295 0.42101 1.00000
  O2 O 0.73663 0.75705 0.07899 1.00000
  O3 O 0.76337 0.75705 0.57899 1.00000
  O4 O 0.26337 0.24295 0.92101 1.00000
  O5 O 0.56440 0.09884 0.28222 1.00000
  O6 O 0.06440 0.90116 0.21778 1.00000
  O7 O 0.43560 0.90116 0.71778 1.00000
  O8 O 0.93560 0.09884 0.78222 1.00000
  O9 O 0.67635 0.32145 0.45490 1.00000
  O10 O 0.17635 0.67855 0.04510 1.00000
  O11 O 0.32365 0.67855 0.54510 1.00000
  O12 O 0.82365 0.32145 0.95490 1.00000
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