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Pm4NCl2

Alexandria ALEX

Alex-ID: agm096459481 · Space group: P2/m (#10)

Basic Information

Formula
Pm4NCl2
Alex-ID
agm096459481
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
171.63
ų
Cell a
3.7360
Å
Cell b
7.0955
Å
Cell c
6.4748
Å
α angle
89.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4NCl2
Pm
4.00 · 57.1%
N
1.00 · 14.3%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-1.4669
eV/atom
Corrected total energy
-39.7306
eV
Raw total energy
-39.7306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Pm2NCl2 Pm

Computed at

2025-04-11 10:10:09

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: agm096459481).

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 agm096459481
data_agm096459481
_cell_length_a     3.73597
_cell_length_b     7.09546
_cell_length_c     6.47484
_cell_angle_alpha  89.64558
_cell_angle_beta   90.00091
_cell_angle_gamma  89.99986
_cell_volume       171.63459
_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 0.49999 0.30930 0.84836 1.00000
  Pm2 Pm 0.00000 0.30503 0.31171 1.00000
  Pm3 Pm 0.99999 0.69498 0.68825 1.00000
  Pm4 Pm 0.49999 0.69068 0.15157 1.00000
  N1 N 0.99999 0.49998 0.99997 1.00000
  Cl1 Cl 0.99995 0.99997 0.00006 1.00000
  Cl2 Cl 0.50008 0.00006 0.50008 1.00000
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