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Pm5Bi2N

Alexandria ALEX

Alex-ID: agm003472299 · Space group: Fmmm (#69)

Basic Information

Formula
Pm5Bi2N
Alex-ID
agm003472299
Elements
3
Sites
16
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
465.56
ų
Cell a
5.8979
Å
Cell b
5.8410
Å
Cell c
15.6560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Bi2N
Pm
10.00 · 62.5%
Bi
4.00 · 25.0%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2336
eV/atom
Formation energy
-0.6896
eV/atom
Corrected total energy
-89.9686
eV
Raw total energy
-89.9686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
14.9486
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C5_483_spg69

Decomposition

Pm6N5 Pm5Bi3 Pm

Computed at

2022-02-22 13:24:50.474436

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: agm003472299).

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 agm003472299
data_agm003472299
_cell_length_a     5.89794
_cell_length_b     5.84103
_cell_length_c     15.65596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.32284
_cell_volume       465.56261
_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 0.91001 0.82001 0.86342 1.00000
  Pm2 Pm 0.91001 0.82001 0.63658 1.00000
  Pm3 Pm 0.40984 0.81969 0.36341 1.00000
  Pm4 Pm 0.40984 0.81969 0.13659 1.00000
  Pm5 Pm 0.74995 0.49990 0.25000 1.00000
  Pm6 Pm 0.25005 0.50010 0.75000 1.00000
  Pm7 Pm 0.59016 0.18031 0.63659 1.00000
  Pm8 Pm 0.59016 0.18031 0.86341 1.00000
  Pm9 Pm 0.08999 0.17999 0.13658 1.00000
  Pm10 Pm 0.08999 0.17999 0.36342 1.00000
  Bi1 Bi 0.74968 0.49935 0.44559 1.00000
  Bi2 Bi 0.74968 0.49935 0.05441 1.00000
  Bi3 Bi 0.25032 0.50065 0.55441 1.00000
  Bi4 Bi 0.25032 0.50065 0.94559 1.00000
  N1 N 0.75015 0.50031 0.75000 1.00000
  N2 N 0.24985 0.49969 0.25000 1.00000
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