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Pm3N2Cl

Alexandria ALEX

Alex-ID: agm005805993 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3N2Cl
Alex-ID
agm005805993
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
257.82
ų
Cell a
3.7038
Å
Cell b
6.7830
Å
Cell c
10.6676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3N2Cl
Pm
6.00 · 50.0%
N
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
-1.5523
eV/atom
Corrected total energy
-81.4489
eV
Raw total energy
-81.4489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
8.2058
Total magnetisation
0.1418
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Pm2NCl2 Pm6N5 Pm2NCl

Computed at

2023-08-23 15:58:59.474576

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: agm005805993).

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 agm005805993
data_agm005805993
_cell_length_a     3.70378
_cell_length_b     6.78296
_cell_length_c     10.66761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.84409
_cell_volume       257.81606
_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 0.61731 0.23461 0.06633 1.00000
  Pm2 Pm 0.06582 0.13164 0.75000 1.00000
  Pm3 Pm 0.61731 0.23461 0.43367 1.00000
  Pm4 Pm 0.93418 0.86836 0.25000 1.00000
  Pm5 Pm 0.38269 0.76539 0.93367 1.00000
  Pm6 Pm 0.38269 0.76539 0.56633 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  N3 N 0.53419 0.06839 0.25000 1.00000
  N4 N 0.46581 0.93161 0.75000 1.00000
  Cl1 Cl 0.25251 0.50503 0.25000 1.00000
  Cl2 Cl 0.74749 0.49497 0.75000 1.00000
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