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NaMnBrF2

Alexandria ALEX

Alex-ID: agm005014451 · Space group: P2_1/m (#11)

Basic Information

Formula
NaMnBrF2
Alex-ID
agm005014451
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
191.65
ų
Cell a
4.0887
Å
Cell b
6.2194
Å
Cell c
7.6839
Å
α angle
78.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMnBrF2
Na
2.00 · 20.0%
Mn
2.00 · 20.0%
Br
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-2.3603
eV/atom
Corrected total energy
-53.6083
eV
Raw total energy
-50.2466
eV

Electronic Structure

Indirect band gap
3.1591
eV
Direct band gap
3.1591
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9962
μB

Additional Information

Prototype ID

ABCD2_1748_spg11

Decomposition

NaBr MnF2

Computed at

2022-07-04 06:41:48.287994

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: agm005014451).

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 agm005014451
data_agm005014451
_cell_length_a     4.08869
_cell_length_b     6.21936
_cell_length_c     7.68394
_cell_angle_alpha  78.76484
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.65039
_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 0.18626 0.58261 1.00000
  Na2 Na 0.25000 0.81374 0.41739 1.00000
  Mn1 Mn 0.25000 0.84746 0.88864 1.00000
  Mn2 Mn 0.75000 0.15254 0.11136 1.00000
  Br1 Br 0.75000 0.52000 0.21902 1.00000
  Br2 Br 0.25000 0.48000 0.78098 1.00000
  F1 F 0.75000 0.97508 0.89427 1.00000
  F2 F 0.25000 0.02492 0.10573 1.00000
  F3 F 0.25000 0.02355 0.63392 1.00000
  F4 F 0.75000 0.97645 0.36608 1.00000
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