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NpReI

Alexandria ALEX

Alex-ID: agm069928252 · Space group: C2/m (#12)

Basic Information

Formula
NpReI
Alex-ID
agm069928252
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.40
ų
Cell a
4.1558
Å
Cell b
4.1558
Å
Cell c
11.9278
Å
α angle
89.39
°
β angle
89.39
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpReI
Np
2.00 · 33.3%
Re
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3091
eV/atom
Formation energy
-0.1320
eV/atom
Corrected total energy
-54.6699
eV
Raw total energy
-54.6699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.1575
Total magnetisation
-7.5786
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

Re NpI

Computed at

2024-09-26 09:29:35.317312

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: agm069928252).

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 agm069928252
data_agm069928252
_cell_length_a     4.15578
_cell_length_b     4.15578
_cell_length_c     11.92779
_cell_angle_alpha  89.38647
_cell_angle_beta   89.38647
_cell_angle_gamma  60.00824
_cell_volume       178.40165
_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 0.00352 0.00352 0.83509 1.00000
  Np2 Np 0.99648 0.99648 0.16491 1.00000
  Re1 Re 0.33394 0.33394 0.97126 1.00000
  Re2 Re 0.66606 0.66606 0.02874 1.00000
  I1 I 0.32615 0.32615 0.34346 1.00000
  I2 I 0.67385 0.67385 0.65654 1.00000
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