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NpZn3Ga

Alexandria ALEX

Alex-ID: agm069681682 · Space group: I4mm (#107)

Basic Information

Formula
NpZn3Ga
Alex-ID
agm069681682
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
92.25
ų
Cell a
4.1636
Å
Cell b
4.1636
Å
Cell c
6.0756
Å
α angle
70.05
°
β angle
109.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn3Ga
Np
1.00 · 20.0%
Zn
3.00 · 60.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.0160
eV/atom
Corrected total energy
-19.8849
eV
Raw total energy
-19.8849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.6940
Total magnetisation
4.1158
μB

Additional Information

Prototype ID

ABC3_330_spg8

Decomposition

NpZnGa Np2Zn17 NpGa3

Computed at

2025-04-16 20:22:53

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: agm069681682).

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 agm069681682
data_agm069681682
_cell_length_a     4.16365
_cell_length_b     4.16365
_cell_length_c     6.07557
_cell_angle_alpha  70.04628
_cell_angle_beta   109.95372
_cell_angle_gamma  90.00062
_cell_volume       92.24781
_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 0.39623 0.60377 0.79238 1.00000
  Zn1 Zn 0.64839 0.85086 0.29720 1.00000
  Zn2 Zn 0.14914 0.35161 0.29720 1.00000
  Zn3 Zn 0.01532 0.98468 0.03038 1.00000
  Ga1 Ga 0.78775 0.21225 0.57561 1.00000
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