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Pm6P2N3Cl

Alexandria ALEX

Alex-ID: agm004620985 · Space group: C2/m (#12)

Basic Information

Formula
Pm6P2N3Cl
Alex-ID
agm004620985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.71
ų
Cell a
3.8005
Å
Cell b
7.8590
Å
Cell c
8.6966
Å
α angle
105.56
°
β angle
102.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6P2N3Cl
Pm
6.00 · 50.0%
P
2.00 · 16.7%
N
3.00 · 25.0%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-1.6172
eV/atom
Corrected total energy
-83.8416
eV
Raw total energy
-83.8416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
3.8835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm6N5 Pm2NCl2 Pm6P5Cl PmN

Computed at

2022-06-28 05:52:38.241080

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: agm004620985).

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 agm004620985
data_agm004620985
_cell_length_a     3.80055
_cell_length_b     7.85902
_cell_length_c     8.69661
_cell_angle_alpha  105.56164
_cell_angle_beta   102.62138
_cell_angle_gamma  90.00000
_cell_volume       243.71127
_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 0.32135 0.93211 0.64269 1.00000
  Pm2 Pm 0.66248 0.59569 0.32496 1.00000
  Pm3 Pm 0.67865 0.06789 0.35731 1.00000
  Pm4 Pm 0.98990 0.28207 0.97980 1.00000
  Pm5 Pm 0.01010 0.71793 0.02020 1.00000
  Pm6 Pm 0.33752 0.40431 0.67504 1.00000
  P1 P 0.83785 0.67485 0.67570 1.00000
  P2 P 0.16215 0.32515 0.32430 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.83166 0.16312 0.66332 1.00000
  N3 N 0.16834 0.83688 0.33668 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
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