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Np3(ZnIn)2

Alexandria ALEX

Alex-ID: agm010035692 · Space group: C2/m (#12)

Basic Information

Formula
Np3(ZnIn)2
Alex-ID
agm010035692
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.50
ų
Cell a
5.9890
Å
Cell b
5.9890
Å
Cell c
5.4740
Å
α angle
70.29
°
β angle
70.29
°
γ angle
54.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(ZnIn)2
Np
3.00 · 42.9%
Zn
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2342
eV/atom
Formation energy
0.2171
eV/atom
Corrected total energy
-45.3980
eV
Raw total energy
-45.3980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.4511
Total magnetisation
1.7986
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Np2Zn17 Np In

Computed at

2024-04-06 15:01:00

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: agm010035692).

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 agm010035692
data_agm010035692
_cell_length_a     5.98902
_cell_length_b     5.98902
_cell_length_c     5.47405
_cell_angle_alpha  70.28597
_cell_angle_beta   70.28597
_cell_angle_gamma  54.27485
_cell_volume       147.50326
_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 0.00000 1.00000
  Np2 Np 0.39293 0.39293 0.47313 1.00000
  Np3 Np 0.60707 0.60707 0.52687 1.00000
  Zn1 Zn 0.08982 0.08982 0.74013 1.00000
  Zn2 Zn 0.91018 0.91018 0.25987 1.00000
  In1 In 0.18402 0.18402 0.16152 1.00000
  In2 In 0.81598 0.81598 0.83848 1.00000
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