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NaMn3I8

Alexandria ALEX

Alex-ID: agm006007233 · Space group: R-3m (#166)

Basic Information

Formula
NaMn3I8
Alex-ID
agm006007233
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
460.13
ų
Cell a
8.3984
Å
Cell b
8.4110
Å
Cell c
8.9766
Å
α angle
118.26
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMn3I8
Na
1.00 · 8.3%
Mn
3.00 · 25.0%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.5122
eV/atom
Corrected total energy
-47.3746
eV
Raw total energy
-47.3746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
8.7272
Total magnetisation
13.9999
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

MnI2 I NaI

Computed at

2023-09-08 13:08:49.065665

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: agm006007233).

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 agm006007233
data_agm006007233
_cell_length_a     8.39843
_cell_length_b     8.41098
_cell_length_c     8.97656
_cell_angle_alpha  118.26023
_cell_angle_beta   89.99998
_cell_angle_gamma  119.95063
_cell_volume       460.13053
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  I1 I 0.25683 0.51365 0.77384 1.00000
  I2 I 0.74317 0.48635 0.22616 1.00000
  I3 I 0.28344 0.03115 0.78255 1.00000
  I4 I 0.74770 0.03115 0.78255 1.00000
  I5 I 0.74839 0.49679 0.78265 1.00000
  I6 I 0.25161 0.50321 0.21735 1.00000
  I7 I 0.25230 0.96885 0.21745 1.00000
  I8 I 0.71655 0.96885 0.21745 1.00000
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