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Pm2NpP3

Alexandria ALEX

Alex-ID: agm014097740 · Space group: C2/m (#12)

Basic Information

Formula
Pm2NpP3
Alex-ID
agm014097740
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.70
ų
Cell a
7.0447
Å
Cell b
7.0447
Å
Cell c
7.0500
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NpP3
Pm
4.00 · 33.3%
Np
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.3239
eV/atom
Corrected total energy
-93.2300
eV
Raw total energy
-93.2300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
21.8321
Total magnetisation
7.2682
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

NpP PmP

Computed at

2025-04-15 07:59:19

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: agm014097740).

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 agm014097740
data_agm014097740
_cell_length_a     7.04472
_cell_length_b     7.04472
_cell_length_c     7.05001
_cell_angle_alpha  80.41452
_cell_angle_beta   99.58548
_cell_angle_gamma  59.99788
_cell_volume       285.69909
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.83577 0.83577 0.50000 1.00000
  Pm4 Pm 0.16423 0.16423 0.50000 1.00000
  Np1 Np 0.66710 0.66710 0.00000 1.00000
  Np2 Np 0.33290 0.33290 0.00000 1.00000
  P1 P 0.73650 0.26350 0.23874 1.00000
  P2 P 0.26350 0.73650 0.76126 1.00000
  P3 P 0.07985 0.57715 0.23887 1.00000
  P4 P 0.42285 0.92015 0.23887 1.00000
  P5 P 0.57715 0.07985 0.76113 1.00000
  P6 P 0.92015 0.42285 0.76113 1.00000
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