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NpGa4Cu2Ir

Alexandria ALEX

Alex-ID: agm004797698 · Space group: R-3m (#166)

Basic Information

Formula
NpGa4Cu2Ir
Alex-ID
agm004797698
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.32
ų
Cell a
4.1987
Å
Cell b
4.1987
Å
Cell c
9.1260
Å
α angle
76.70
°
β angle
76.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGa4Cu2Ir
Np
1.00 · 12.5%
Ga
4.00 · 50.0%
Cu
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1934
eV/atom
Formation energy
-0.1037
eV/atom
Corrected total energy
-43.0685
eV
Raw total energy
-43.0685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6664
Total magnetisation
4.1507
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Np2(Ga3Ir)3 Np4Ga16Ir3 NpGaIr Cu

Computed at

2022-07-13 14:32:21.953540

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: agm004797698).

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 agm004797698
data_agm004797698
_cell_length_a     4.19869
_cell_length_b     4.19869
_cell_length_c     9.12600
_cell_angle_alpha  76.70057
_cell_angle_beta   76.70057
_cell_angle_gamma  60.00000
_cell_volume       134.32313
_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 0.00000 1.00000
  Ga1 Ga 0.40005 0.40005 0.79986 1.00000
  Ga2 Ga 0.87105 0.87105 0.38684 1.00000
  Ga3 Ga 0.12895 0.12895 0.61316 1.00000
  Ga4 Ga 0.59995 0.59995 0.20014 1.00000
  Cu1 Cu 0.75930 0.75930 0.72210 1.00000
  Cu2 Cu 0.24070 0.24070 0.27790 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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