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NaMnIBr2

Alexandria ALEX

Alex-ID: agm005014474 · Space group: P2_1/m (#11)

Basic Information

Formula
NaMnIBr2
Alex-ID
agm005014474
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
372.93
ų
Cell a
4.5421
Å
Cell b
7.9426
Å
Cell c
11.1380
Å
α angle
111.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnIBr2
Na
2.00 · 20.0%
Mn
2.00 · 20.0%
I
2.00 · 20.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-0.9369
eV/atom
Corrected total energy
-40.1376
eV
Raw total energy
-40.1376
eV

Electronic Structure

Indirect band gap
1.7724
eV
Direct band gap
1.7800
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2_1947_spg11

Decomposition

Na6MnBr8 MnI2 MnBr2

Computed at

2022-07-04 16:00:27.838744

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: agm005014474).

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 agm005014474
data_agm005014474
_cell_length_a     4.54208
_cell_length_b     7.94262
_cell_length_c     11.13798
_cell_angle_alpha  111.85598
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.93254
_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 0.75000 0.27247 0.57485 1.00000
  Na2 Na 0.25000 0.72753 0.42515 1.00000
  Mn1 Mn 0.25000 0.96518 0.83565 1.00000
  Mn2 Mn 0.75000 0.03482 0.16435 1.00000
  I1 I 0.75000 0.38770 0.32099 1.00000
  I2 I 0.25000 0.61230 0.67901 1.00000
  Br1 Br 0.75000 0.12428 0.93822 1.00000
  Br2 Br 0.25000 0.87572 0.06178 1.00000
  Br3 Br 0.25000 0.09757 0.65713 1.00000
  Br4 Br 0.75000 0.90243 0.34287 1.00000
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