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Pm6NiN3

Alexandria ALEX

Alex-ID: agm003578751 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm6NiN3
Alex-ID
agm003578751
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
444.07
ų
Cell a
3.6068
Å
Cell b
12.7454
Å
Cell c
10.9195
Å
α angle
117.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6NiN3
Pm
12.00 · 60.0%
Ni
2.00 · 10.0%
N
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.9207
eV/atom
Corrected total energy
-134.7043
eV
Raw total energy
-134.7043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
14.5922
Total magnetisation
2.5964
μB

Additional Information

Prototype ID

AB3C6_337_spg11

Decomposition

Pm3Ni Pm6N5 PmNi

Computed at

2022-03-30 07:18:46.005448

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: agm003578751).

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 agm003578751
data_agm003578751
_cell_length_a     3.60683
_cell_length_b     12.74543
_cell_length_c     10.91951
_cell_angle_alpha  117.79331
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.06551
_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 0.75000 0.41647 0.60247 1.00000
  Pm2 Pm 0.25000 0.58353 0.39753 1.00000
  Pm3 Pm 0.75000 0.92635 0.07702 1.00000
  Pm4 Pm 0.25000 0.07365 0.92298 1.00000
  Pm5 Pm 0.75000 0.41955 0.06698 1.00000
  Pm6 Pm 0.25000 0.58045 0.93302 1.00000
  Pm7 Pm 0.75000 0.72726 0.25057 1.00000
  Pm8 Pm 0.25000 0.27274 0.74943 1.00000
  Pm9 Pm 0.75000 0.10455 0.45014 1.00000
  Pm10 Pm 0.25000 0.89545 0.54986 1.00000
  Pm11 Pm 0.75000 0.76850 0.73245 1.00000
  Pm12 Pm 0.25000 0.23150 0.26755 1.00000
  Ni1 Ni 0.75000 0.07549 0.71290 1.00000
  Ni2 Ni 0.25000 0.92451 0.28710 1.00000
  N1 N 0.75000 0.43149 0.84221 1.00000
  N2 N 0.25000 0.56851 0.15779 1.00000
  N3 N 0.75000 0.72865 0.48381 1.00000
  N4 N 0.25000 0.27135 0.51619 1.00000
  N5 N 0.75000 0.12611 0.11296 1.00000
  N6 N 0.25000 0.87389 0.88704 1.00000
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