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NpIn3Cl7

Alexandria ALEX

Alex-ID: agm005960169 · Space group: Cm (#8)

Basic Information

Formula
NpIn3Cl7
Alex-ID
agm005960169
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
369.77
ų
Cell a
7.2310
Å
Cell b
7.2310
Å
Cell c
8.1577
Å
α angle
68.74
°
β angle
68.74
°
γ angle
85.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpIn3Cl7
Np
1.00 · 9.1%
In
3.00 · 27.3%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.5749
eV/atom
Corrected total energy
-47.3502
eV
Raw total energy
-47.3502
eV

Electronic Structure

Indirect band gap
0.2558
eV
Direct band gap
0.2558
eV
DOS at Fermi level
2.9029
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C7_208_spg8

Decomposition

Np(InCl3)2 InCl

Computed at

2023-08-11 22:21:39.522370

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: agm005960169).

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 agm005960169
data_agm005960169
_cell_length_a     7.23103
_cell_length_b     7.23103
_cell_length_c     8.15769
_cell_angle_alpha  68.74461
_cell_angle_beta   68.74461
_cell_angle_gamma  85.57115
_cell_volume       369.76652
_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 0.95403 0.95403 0.03119 1.00000
  In1 In 0.78353 0.25995 0.47890 1.00000
  In2 In 0.52455 0.52455 0.97734 1.00000
  In3 In 0.25995 0.78353 0.47890 1.00000
  Cl1 Cl 0.12264 0.12264 0.19074 1.00000
  Cl2 Cl 0.63096 0.08904 0.24649 1.00000
  Cl3 Cl 0.95063 0.31455 0.79263 1.00000
  Cl4 Cl 0.08904 0.63096 0.24649 1.00000
  Cl5 Cl 0.63678 0.63678 0.23589 1.00000
  Cl6 Cl 0.31455 0.95063 0.79263 1.00000
  Cl7 Cl 0.85834 0.85834 0.77882 1.00000
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