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PaMnB

Alexandria ALEX

Alex-ID: agm003607758 · Space group: C2/m (#12)

Basic Information

Formula
PaMnB
Alex-ID
agm003607758
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.87
ų
Cell a
3.9165
Å
Cell b
3.9165
Å
Cell c
7.6873
Å
α angle
82.20
°
β angle
82.20
°
γ angle
48.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaMnB
Pa
2.00 · 33.3%
Mn
2.00 · 33.3%
B
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.2250
eV/atom
Corrected total energy
-52.0417
eV
Raw total energy
-52.0417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
5.8418
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

ABC_180_spg12

Decomposition

Mn2B PaMn PaB2

Computed at

2022-03-06 07:04:25.478046

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: agm003607758).

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 agm003607758
data_agm003607758
_cell_length_a     3.91649
_cell_length_b     3.91649
_cell_length_c     7.68731
_cell_angle_alpha  82.19500
_cell_angle_beta   82.19500
_cell_angle_gamma  48.16118
_cell_volume       86.87228
_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 0.28848 0.28848 0.66714 1.00000
  Pa2 Pa 0.71152 0.71152 0.33286 1.00000
  Mn1 Mn 0.86963 0.86963 0.91878 1.00000
  Mn2 Mn 0.13037 0.13037 0.08122 1.00000
  B1 B 0.42117 0.42117 0.10003 1.00000
  B2 B 0.57883 0.57883 0.89997 1.00000
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