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Np3ZnGa12

Alexandria ALEX

Alex-ID: agm005897484 · Space group: P4/mmm (#123)

Basic Information

Formula
Np3ZnGa12
Alex-ID
agm005897484
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
302.83
ų
Cell a
4.2417
Å
Cell b
4.2417
Å
Cell c
16.8309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3ZnGa12
Np
3.00 · 18.8%
Zn
1.00 · 6.3%
Ga
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.1153
eV/atom
Corrected total energy
-78.2978
eV
Raw total energy
-78.2978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1088
Total magnetisation
3.9459
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Zn2Ga7 Zn NpGa3

Computed at

2023-07-24 05:22:01.610541

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: agm005897484).

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 agm005897484
data_agm005897484
_cell_length_a     4.24173
_cell_length_b     4.24173
_cell_length_c     16.83093
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       302.82707
_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 1.00000 0.00000 0.24238 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 1.00000 0.75762 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.25148 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.50000 0.50000 0.74852 1.00000
  Ga5 Ga 0.50000 0.00000 0.11263 1.00000
  Ga6 Ga 0.50000 0.00000 0.37151 1.00000
  Ga7 Ga 0.50000 1.00000 0.62849 1.00000
  Ga8 Ga 0.50000 1.00000 0.88737 1.00000
  Ga9 Ga 1.00000 0.50000 0.11263 1.00000
  Ga10 Ga 1.00000 0.50000 0.37151 1.00000
  Ga11 Ga 0.00000 0.50000 0.62849 1.00000
  Ga12 Ga 0.00000 0.50000 0.88737 1.00000
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