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HEAS Data Platform · Materials Science Database

Pm5BN6

Alexandria ALEX

Alex-ID: agm003676494 · Space group: C2/m (#12)

Basic Information

Formula
Pm5BN6
Alex-ID
agm003676494
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.50
ų
Cell a
6.3023
Å
Cell b
5.9160
Å
Cell c
6.2473
Å
α angle
61.74
°
β angle
85.64
°
γ angle
80.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5BN6
Pm
5.00 · 41.7%
B
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4787
eV/atom
Formation energy
-1.1184
eV/atom
Corrected total energy
-91.5667
eV
Raw total energy
-91.5667
eV

Electronic Structure

Indirect band gap
0.5992
eV
Direct band gap
0.8407
eV
DOS at Fermi level
-0.0632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_64_spg12

Decomposition

BN PmN

Computed at

2022-04-09 19:32:04.597025

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: agm003676494).

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 agm003676494
data_agm003676494
_cell_length_a     6.30234
_cell_length_b     5.91600
_cell_length_c     6.24732
_cell_angle_alpha  61.73940
_cell_angle_beta   85.63790
_cell_angle_gamma  80.75604
_cell_volume       202.50026
_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
  Pm1 Pm 0.50000 0.17351 0.65299 1.00000
  Pm2 Pm 1.00000 0.33780 0.32441 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.66220 0.67559 1.00000
  Pm5 Pm 0.50000 0.82649 0.34701 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  N1 N 0.70160 0.14022 0.34708 1.00000
  N2 N 0.29840 0.51269 0.34708 1.00000
  N3 N 0.11948 0.18054 1.00000 1.00000
  N4 N 0.88052 0.81946 0.00000 1.00000
  N5 N 0.70160 0.48731 0.65292 1.00000
  N6 N 0.29840 0.85978 0.65292 1.00000
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