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Pm3BiN2

Alexandria ALEX

Alex-ID: agm003427770 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Pm3BiN2
Alex-ID
agm003427770
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
265.20
ų
Cell a
3.4977
Å
Cell b
6.4936
Å
Cell c
11.6761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3BiN2
Pm
6.00 · 50.0%
Bi
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-1.1936
eV/atom
Corrected total energy
-82.3982
eV
Raw total energy
-82.3982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
3.7617
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3_996_spg26

Decomposition

Pm2BiN PmN

Computed at

2022-02-13 18:21:48.599653

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: agm003427770).

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 agm003427770
data_agm003427770
_cell_length_a     3.49771
_cell_length_b     6.49360
_cell_length_c     11.67611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.19608
_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 0.10057 0.12062 1.00000
  Pm2 Pm 0.50000 0.27866 0.66015 1.00000
  Pm3 Pm 0.00000 0.24537 0.41057 1.00000
  Pm4 Pm 0.50000 0.60057 0.87938 1.00000
  Pm5 Pm 0.50000 0.77866 0.33985 1.00000
  Pm6 Pm 0.00000 0.74537 0.58943 1.00000
  Bi1 Bi 0.00000 0.03777 0.86842 1.00000
  Bi2 Bi 0.00000 0.53777 0.13158 1.00000
  N1 N 0.00000 0.01896 0.25259 1.00000
  N2 N 0.50000 0.01999 0.50433 1.00000
  N3 N 0.00000 0.51895 0.74741 1.00000
  N4 N 0.50000 0.51999 0.49567 1.00000
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