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NaCa2I4

Alexandria ALEX

Alex-ID: agm003454686 · Space group: Cmcm (#63)

Basic Information

Formula
NaCa2I4
Alex-ID
agm003454686
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
518.76
ų
Cell a
4.4003
Å
Cell b
7.7917
Å
Cell c
15.7727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa2I4
Na
2.00 · 14.3%
Ca
4.00 · 28.6%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
-1.2755
eV/atom
Corrected total energy
-40.9049
eV
Raw total energy
-40.9049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Na2CaI4 CaI2 Ca

Computed at

2022-02-18 02:49:49.997619

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: agm003454686).

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 agm003454686
data_agm003454686
_cell_length_a     4.40026
_cell_length_b     7.79165
_cell_length_c     15.77268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.40173
_cell_volume       518.76498
_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 0.61038 0.22077 0.75000 1.00000
  Na2 Na 0.38962 0.77923 0.25000 1.00000
  Ca1 Ca 0.13310 0.26619 0.43458 1.00000
  Ca2 Ca 0.86690 0.73381 0.93458 1.00000
  Ca3 Ca 0.13310 0.26619 0.06542 1.00000
  Ca4 Ca 0.86690 0.73381 0.56542 1.00000
  I1 I 0.77931 0.55863 0.11904 1.00000
  I2 I 0.77931 0.55863 0.38096 1.00000
  I3 I 0.22069 0.44137 0.88096 1.00000
  I4 I 0.22069 0.44137 0.61904 1.00000
  I5 I 0.95510 0.91020 0.75000 1.00000
  I6 I 0.04490 0.08980 0.25000 1.00000
  I7 I 0.50000 0.00000 0.00000 1.00000
  I8 I 0.50000 0.00000 0.50000 1.00000
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