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NaCrI4

Alexandria ALEX

Alex-ID: agm003753752 · Space group: C2/c (#15)

Basic Information

Formula
NaCrI4
Alex-ID
agm003753752
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
487.56
ų
Cell a
7.1699
Å
Cell b
7.9773
Å
Cell c
10.0435
Å
α angle
106.22
°
β angle
103.05
°
γ angle
109.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrI4
Na
2.00 · 16.7%
Cr
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.6123
eV/atom
Corrected total energy
-41.6332
eV
Raw total energy
-41.6332
eV

Electronic Structure

Indirect band gap
0.6968
eV
Direct band gap
0.7684
eV
DOS at Fermi level
-0.1702
Total magnetisation
5.9522
μB

Additional Information

Prototype ID

ABC4_1119_spg15

Decomposition

CrI3 NaI

Computed at

2022-04-18 18:13:21.520412

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: agm003753752).

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 agm003753752
data_agm003753752
_cell_length_a     7.16988
_cell_length_b     7.97732
_cell_length_c     10.04350
_cell_angle_alpha  106.21780
_cell_angle_beta   103.05114
_cell_angle_gamma  109.27869
_cell_volume       487.55663
_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 0.32526 0.57526 0.15052 1.00000
  Na2 Na 0.67474 0.42474 0.84948 1.00000
  Cr1 Cr 0.81089 0.06089 0.12177 1.00000
  Cr2 Cr 0.18911 0.93911 0.87823 1.00000
  I1 I 0.29406 0.04636 0.66555 1.00000
  I2 I 0.04943 0.84856 0.10130 1.00000
  I3 I 0.12851 0.38081 0.33445 1.00000
  I4 I 0.44813 0.74726 0.89870 1.00000
  I5 I 0.70594 0.95364 0.33445 1.00000
  I6 I 0.87149 0.61919 0.66555 1.00000
  I7 I 0.95057 0.15144 0.89870 1.00000
  I8 I 0.55187 0.25274 0.10130 1.00000
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