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PmNi3P2

Alexandria ALEX

Alex-ID: agm003426232 · Space group: C2/m (#12)

Basic Information

Formula
PmNi3P2
Alex-ID
agm003426232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.25
ų
Cell a
3.7824
Å
Cell b
7.4030
Å
Cell c
6.9169
Å
α angle
113.74
°
β angle
90.00
°
γ angle
104.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNi3P2
Pm
2.00 · 16.7%
Ni
6.00 · 50.0%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.8650
eV/atom
Corrected total energy
-76.2239
eV
Raw total energy
-76.2239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
8.9543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

PmNi3P2

Computed at

2022-02-13 23:12:22.463590

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: agm003426232).

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 agm003426232
data_agm003426232
_cell_length_a     3.78244
_cell_length_b     7.40295
_cell_length_c     6.91690
_cell_angle_alpha  113.73732
_cell_angle_beta   90.00000
_cell_angle_gamma  104.80135
_cell_volume       170.25217
_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 0.84605 0.69211 0.93046 1.00000
  Pm2 Pm 0.15395 0.30789 0.06954 1.00000
  Ni1 Ni 0.31648 0.63295 0.56147 1.00000
  Ni2 Ni 0.95808 0.91616 0.63275 1.00000
  Ni3 Ni 0.59544 0.19087 0.67876 1.00000
  Ni4 Ni 0.40456 0.80913 0.32124 1.00000
  Ni5 Ni 0.04192 0.08384 0.36725 1.00000
  Ni6 Ni 0.68352 0.36705 0.43853 1.00000
  P1 P 0.48008 0.96015 0.81848 1.00000
  P2 P 0.51992 0.03985 0.18152 1.00000
  P3 P 0.81362 0.62724 0.33205 1.00000
  P4 P 0.18638 0.37276 0.66795 1.00000
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