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PmNp2Ga9

Alexandria ALEX

Alex-ID: agm005869092 · Space group: P4/mmm (#123)

Basic Information

Formula
PmNp2Ga9
Alex-ID
agm005869092
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
237.40
ų
Cell a
4.2866
Å
Cell b
4.2866
Å
Cell c
12.9193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNp2Ga9
Pm
1.00 · 8.3%
Np
2.00 · 16.7%
Ga
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.3114
eV/atom
Corrected total energy
-61.6332
eV
Raw total energy
-61.6332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5565
Total magnetisation
7.7182
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

PmGa3 NpGa3

Computed at

2023-07-24 08:30:19.005408

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: agm005869092).

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 agm005869092
data_agm005869092
_cell_length_a     4.28663
_cell_length_b     4.28664
_cell_length_c     12.91932
_cell_angle_alpha  90.00061
_cell_angle_beta   89.99977
_cell_angle_gamma  90.00000
_cell_volume       237.39571
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Np1 Np 1.00000 0.00000 0.33469 1.00000
  Np2 Np 0.00000 1.00000 0.66531 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.33526 1.00000
  Ga3 Ga 0.50000 0.50000 0.66474 1.00000
  Ga4 Ga 0.50000 0.00000 0.17205 1.00000
  Ga5 Ga 0.50000 0.00000 0.50000 1.00000
  Ga6 Ga 0.50000 1.00000 0.82795 1.00000
  Ga7 Ga 1.00000 0.50000 0.17205 1.00000
  Ga8 Ga 0.00000 0.50000 0.50000 1.00000
  Ga9 Ga 0.00000 0.50000 0.82795 1.00000
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