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Np2Zn3In

Alexandria ALEX

Alex-ID: agm017376717 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Np2Zn3In
Alex-ID
agm017376717
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
237.52
ų
Cell a
4.8614
Å
Cell b
4.8614
Å
Cell c
11.6051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Zn3In
Np
4.00 · 33.3%
Zn
6.00 · 50.0%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-64.6717
eV
Raw total energy
-64.6717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8850
Total magnetisation
16.4644
μB

Additional Information

Prototype ID

AB2C3_2723_spg11

Decomposition

Np2Zn17 Np In

Computed at

2025-04-14 14:57:14

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: agm017376717).

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 agm017376717
data_agm017376717
_cell_length_a     4.86137
_cell_length_b     4.86137
_cell_length_c     11.60515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       237.51891
_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 0.00000 0.00000 0.61500 1.00000
  Np2 Np 0.00000 0.00000 0.38500 1.00000
  Np3 Np 0.00000 0.00000 0.11500 1.00000
  Np4 Np 0.00000 0.00000 0.88500 1.00000
  Zn1 Zn 0.66667 0.33333 0.25000 1.00000
  Zn2 Zn 0.33333 0.66667 0.75000 1.00000
  Zn3 Zn 0.66667 0.33333 0.49492 1.00000
  Zn4 Zn 0.33333 0.66667 0.50508 1.00000
  Zn5 Zn 0.33333 0.66667 0.99492 1.00000
  Zn6 Zn 0.66667 0.33333 0.00508 1.00000
  In1 In 0.66667 0.33333 0.75000 1.00000
  In2 In 0.33333 0.66667 0.25000 1.00000
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