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Hf2NpGa9

Alexandria ALEX

Alex-ID: agm005868034 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf2NpGa9
Alex-ID
agm005868034
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.91
ų
Cell a
4.1500
Å
Cell b
4.1500
Å
Cell c
12.4786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2NpGa9
Hf
2.00 · 16.7%
Np
1.00 · 8.3%
Ga
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.3232
eV/atom
Corrected total energy
-63.9895
eV
Raw total energy
-63.9895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.1384
Total magnetisation
3.7156
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

HfNpGa6 HfGa3

Computed at

2023-07-24 08:32:36.295170

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: agm005868034).

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 agm005868034
data_agm005868034
_cell_length_a     4.14997
_cell_length_b     4.14997
_cell_length_c     12.47862
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.90966
_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
  Hf1 Hf 0.00000 0.00000 0.33969 1.00000
  Hf2 Hf 0.00000 1.00000 0.66031 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.33441 1.00000
  Ga3 Ga 0.50000 0.50000 0.66559 1.00000
  Ga4 Ga 0.50000 1.00000 0.17282 1.00000
  Ga5 Ga 0.50000 0.00000 0.50000 1.00000
  Ga6 Ga 0.50000 0.00000 0.82718 1.00000
  Ga7 Ga 0.00000 0.50000 0.17282 1.00000
  Ga8 Ga 0.00000 0.50000 0.50000 1.00000
  Ga9 Ga 0.00000 0.50000 0.82718 1.00000
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