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NaMnBrCl2

Alexandria ALEX

Alex-ID: agm005014478 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaMnBrCl2
Alex-ID
agm005014478
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.54
ų
Cell a
3.7512
Å
Cell b
6.6005
Å
Cell c
9.9641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnBrCl2
Na
2.00 · 20.0%
Mn
2.00 · 20.0%
Br
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-1.4781
eV/atom
Corrected total energy
-44.1191
eV
Raw total energy
-44.1191
eV

Electronic Structure

Indirect band gap
1.6350
eV
Direct band gap
1.6350
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2_1578_spg63

Decomposition

Na2MnCl4 MnBr2

Computed at

2022-07-04 15:25:46.313702

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: agm005014478).

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 agm005014478
data_agm005014478
_cell_length_a     3.75121
_cell_length_b     6.60046
_cell_length_c     9.96407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.50881
_cell_volume       236.53691
_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 0.23494 0.46988 0.75000 1.00000
  Na2 Na 0.76506 0.53012 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.91423 0.82847 0.75000 1.00000
  Br2 Br 0.08577 0.17153 0.25000 1.00000
  Cl1 Cl 0.62791 0.25582 0.56366 1.00000
  Cl2 Cl 0.37209 0.74418 0.43634 1.00000
  Cl3 Cl 0.37209 0.74418 0.06366 1.00000
  Cl4 Cl 0.62791 0.25582 0.93634 1.00000
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