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NpPa2P3

Alexandria ALEX

Alex-ID: agm017298698 · Space group: C2/m (#12)

Basic Information

Formula
NpPa2P3
Alex-ID
agm017298698
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.60
ų
Cell a
6.8726
Å
Cell b
6.8726
Å
Cell c
6.8620
Å
α angle
80.38
°
β angle
99.62
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPa2P3
Np
2.00 · 16.7%
Pa
4.00 · 33.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.1814
eV/atom
Corrected total energy
-110.5126
eV
Raw total energy
-110.5126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
25.1940
Total magnetisation
7.8927
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

NpPa2P3

Computed at

2025-01-01 03:05:00

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: agm017298698).

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 agm017298698
data_agm017298698
_cell_length_a     6.87255
_cell_length_b     6.87255
_cell_length_c     6.86204
_cell_angle_alpha  80.38263
_cell_angle_beta   99.61737
_cell_angle_gamma  60.01606
_cell_volume       264.60407
_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
  Np1 Np 0.66674 0.66674 0.50000 1.00000
  Np2 Np 0.33326 0.33326 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.83327 0.83327 0.00000 1.00000
  Pa4 Pa 0.16673 0.16673 0.00000 1.00000
  P1 P 0.74915 0.25085 0.74923 1.00000
  P2 P 0.25085 0.74915 0.25077 1.00000
  P3 P 0.08326 0.58296 0.74916 1.00000
  P4 P 0.41704 0.91674 0.74916 1.00000
  P5 P 0.58296 0.08326 0.25084 1.00000
  P6 P 0.91674 0.41704 0.25084 1.00000
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