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Np3Sc2PaP6

Alexandria ALEX

Alex-ID: agm026461503 · Space group: C2/m (#12)

Basic Information

Formula
Np3Sc2PaP6
Alex-ID
agm026461503
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.01
ų
Cell a
8.6958
Å
Cell b
8.6958
Å
Cell c
7.8000
Å
α angle
77.25
°
β angle
102.75
°
γ angle
154.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Sc2PaP6
Np
3.00 · 25.0%
Sc
2.00 · 16.7%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-1.1344
eV/atom
Corrected total energy
-107.0562
eV
Raw total energy
-107.0562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
27.8641
Total magnetisation
-3.5577
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Np7PaP8 Sc5PaP6 NpPa2P3

Computed at

2025-03-09 05:27:05

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: agm026461503).

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 agm026461503
data_agm026461503
_cell_length_a     8.69581
_cell_length_b     8.69581
_cell_length_c     7.80000
_cell_angle_alpha  77.24769
_cell_angle_beta   102.75231
_cell_angle_gamma  154.09225
_cell_volume       251.00586
_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 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.16670 0.83330 0.83003 1.00000
  Np3 Np 0.83330 0.16670 0.16997 1.00000
  Sc1 Sc 0.16794 0.83206 0.33487 1.00000
  Sc2 Sc 0.83206 0.16794 0.66513 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  P1 P 0.66770 0.33230 0.09037 1.00000
  P2 P 0.33109 0.66891 0.42266 1.00000
  P3 P 0.33230 0.66770 0.90963 1.00000
  P4 P 0.99584 0.00416 0.74695 1.00000
  P5 P 0.00416 0.99584 0.25305 1.00000
  P6 P 0.66891 0.33109 0.57734 1.00000
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