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PaMnBr

Alexandria ALEX

Alex-ID: agm005677994 · Space group: C2/m (#12)

Basic Information

Formula
PaMnBr
Alex-ID
agm005677994
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.35
ų
Cell a
3.9210
Å
Cell b
3.9210
Å
Cell c
11.6706
Å
α angle
85.86
°
β angle
105.68
°
γ angle
114.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMnBr
Pa
2.00 · 33.3%
Mn
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6874
eV/atom
Corrected total energy
-44.8069
eV
Raw total energy
-44.8069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1067
eV
DOS at Fermi level
3.8919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_180_spg12

Decomposition

PaMnBr

Computed at

2023-06-17 22:22:28.026119

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: agm005677994).

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 agm005677994
data_agm005677994
_cell_length_a     3.92096
_cell_length_b     3.92096
_cell_length_c     11.67063
_cell_angle_alpha  85.85630
_cell_angle_beta   105.67823
_cell_angle_gamma  114.25062
_cell_volume       157.35094
_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
  Pa1 Pa 0.94884 0.39751 0.34635 1.00000
  Pa2 Pa 0.05116 0.60249 0.65365 1.00000
  Mn1 Mn 0.29954 0.17096 0.47050 1.00000
  Mn2 Mn 0.70046 0.82904 0.52950 1.00000
  Br1 Br 0.52749 0.30439 0.83189 1.00000
  Br2 Br 0.47251 0.69561 0.16811 1.00000
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