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NaMn(PbBr3)2

Alexandria ALEX

Alex-ID: agm004955893 · Space group: P1 (#1)

Basic Information

Formula
NaMn(PbBr3)2
Alex-ID
agm004955893
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
352.16
ų
Cell a
7.4585
Å
Cell b
7.4618
Å
Cell c
8.6036
Å
α angle
70.33
°
β angle
57.38
°
γ angle
61.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMn(PbBr3)2
Na
1.00 · 10.0%
Mn
1.00 · 10.0%
Pb
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.8198
eV/atom
Corrected total energy
-36.1400
eV
Raw total energy
-36.1400
eV

Electronic Structure

Indirect band gap
0.1428
eV
Direct band gap
0.2143
eV
DOS at Fermi level
3.4547
Total magnetisation
5.9714
μB

Additional Information

Prototype ID

ABC2D6_892_spg1

Decomposition

MnBr2 NaPbBr3 Mn PbBr2

Computed at

2023-01-14 18:20:48.744350

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: agm004955893).

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 agm004955893
data_agm004955893
_cell_length_a     7.45848
_cell_length_b     7.46183
_cell_length_c     8.60364
_cell_angle_alpha  70.32955
_cell_angle_beta   57.37956
_cell_angle_gamma  61.42614
_cell_volume       352.16083
_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 0.90459 0.75618 0.55264 1.00000
  Mn1 Mn 0.32501 0.32799 0.01159 1.00000
  Pb1 Pb 0.52583 0.49743 0.45388 1.00000
  Pb2 Pb 0.00357 0.01362 0.96772 1.00000
  Br1 Br 0.51883 0.25730 0.22394 1.00000
  Br2 Br 0.13947 0.04940 0.22001 1.00000
  Br3 Br 0.94720 0.62974 0.23016 1.00000
  Br4 Br 0.47068 0.65020 0.77459 1.00000
  Br5 Br 0.71241 0.06978 0.78811 1.00000
  Br6 Br 0.11401 0.40996 0.79255 1.00000
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