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Pm4Bi2SeN2

Alexandria ALEX

Alex-ID: agm004559664 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Bi2SeN2
Alex-ID
agm004559664
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.26
ų
Cell a
4.1956
Å
Cell b
8.4240
Å
Cell c
8.1681
Å
α angle
113.92
°
β angle
104.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Bi2SeN2
Pm
4.00 · 44.4%
Bi
2.00 · 22.2%
Se
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-1.3211
eV/atom
Corrected total energy
-58.0496
eV
Raw total energy
-58.0496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0529
eV
DOS at Fermi level
1.9044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_21_spg12

Decomposition

Pm2BiN Pm4Se3N2 Bi

Computed at

2022-06-19 17:53:18.606066

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: agm004559664).

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 agm004559664
data_agm004559664
_cell_length_a     4.19561
_cell_length_b     8.42396
_cell_length_c     8.16814
_cell_angle_alpha  113.92445
_cell_angle_beta   104.88190
_cell_angle_gamma  90.00000
_cell_volume       253.25757
_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 0.21882 0.13387 0.43764 1.00000
  Pm2 Pm 0.78118 0.86613 0.56236 1.00000
  Pm3 Pm 0.53062 0.78232 0.06125 1.00000
  Pm4 Pm 0.46938 0.21768 0.93875 1.00000
  Bi1 Bi 0.10725 0.54256 0.21450 1.00000
  Bi2 Bi 0.89275 0.45744 0.78550 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  N1 N 0.67668 0.98773 0.35336 1.00000
  N2 N 0.32332 0.01227 0.64664 1.00000
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