Navigation

HEAS Data Platform · Materials Science Database

Nd2Np13

Alexandria ALEX

Alex-ID: agm007798656 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Np13
Alex-ID
agm007798656
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
318.37
ų
Cell a
5.5977
Å
Cell b
8.1827
Å
Cell c
9.2700
Å
α angle
48.83
°
β angle
87.89
°
γ angle
92.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Np13
Nd
2.00 · 13.3%
Np
13.00 · 86.7%

Energy & Stability

Energy above hull
0.2804
eV/atom
Formation energy
0.2804
eV/atom
Corrected total energy
-173.5679
eV
Raw total energy
-173.5679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.6169
Total magnetisation
1.2980
μB

Additional Information

Prototype ID

A2B13_137_spg166

Decomposition

Np Nd

Computed at

2024-03-18 17:15:27

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: agm007798656).

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 agm007798656
data_agm007798656
_cell_length_a     5.59767
_cell_length_b     8.18272
_cell_length_c     9.27001
_cell_angle_alpha  48.83083
_cell_angle_beta   87.89228
_cell_angle_gamma  92.09306
_cell_volume       318.37069
_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
  Nd1 Nd 0.01587 0.47570 0.20693 1.00000
  Nd2 Nd 0.98413 0.52430 0.79307 1.00000
  Np1 Np 0.70416 0.58283 0.44947 1.00000
  Np2 Np 0.29584 0.41717 0.55053 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Np4 Np 0.55301 0.69024 0.93669 1.00000
  Np5 Np 0.44699 0.30976 0.06331 1.00000
  Np6 Np 0.46104 0.23468 0.44514 1.00000
  Np7 Np 0.53896 0.76532 0.55486 1.00000
  Np8 Np 0.19115 0.98431 0.33578 1.00000
  Np9 Np 0.80885 0.01569 0.66422 1.00000
  Np10 Np 0.57645 0.81484 0.11701 1.00000
  Np11 Np 0.42355 0.18516 0.88299 1.00000
  Np12 Np 0.22934 0.92340 0.73899 1.00000
  Np13 Np 0.77066 0.07660 0.26101 1.00000
Get direct link