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NpIn

Alexandria ALEX

Alex-ID: agm010140375 · Space group: Cmce (#64)

Basic Information

Formula
NpIn
Alex-ID
agm010140375
Elements
2
Sites
8
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
193.03
ų
Cell a
3.5193
Å
Cell b
3.5193
Å
Cell c
18.0646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpIn
Np
4.00 · 50.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-62.6453
eV
Raw total energy
-62.6453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.6397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3430_spg70

Decomposition

In Np

Computed at

2024-03-17 07:45:40.510485

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: agm010140375).

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 agm010140375
data_agm010140375
_cell_length_a     3.51929
_cell_length_b     3.51929
_cell_length_c     18.06458
_cell_angle_alpha  89.99893
_cell_angle_beta   89.99893
_cell_angle_gamma  120.37265
_cell_volume       193.03032
_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 0.66641 0.83359 0.46395 1.00000
  Np2 Np 0.83359 0.66641 0.96395 1.00000
  Np3 Np 0.33359 0.16641 0.53605 1.00000
  Np4 Np 0.16641 0.33359 0.03605 1.00000
  In1 In 0.50453 0.99540 0.18030 1.00000
  In2 In 0.99540 0.50453 0.68030 1.00000
  In3 In 0.49547 0.00460 0.81970 1.00000
  In4 In 0.00460 0.49547 0.31970 1.00000
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