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NpTe3I5

Alexandria ALEX

Alex-ID: agm072659166 · Space group: Pm (#6)

Basic Information

Formula
NpTe3I5
Alex-ID
agm072659166
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
430.12
ų
Cell a
4.3966
Å
Cell b
11.0692
Å
Cell c
8.8570
Å
α angle
86.26
°
β angle
90.09
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTe3I5
Np
1.00 · 11.1%
Te
3.00 · 33.3%
I
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.3693
eV/atom
Corrected total energy
-33.4397
eV
Raw total energy
-33.4397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
6.3321
Total magnetisation
3.9985
μB

Additional Information

Prototype ID

AB3C5_1346_spg8

Decomposition

Te2I NpI4 Te

Computed at

2024-09-25 03:45:18.786892

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: agm072659166).

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 agm072659166
data_agm072659166
_cell_length_a     4.39660
_cell_length_b     11.06918
_cell_length_c     8.85701
_cell_angle_alpha  86.26036
_cell_angle_beta   90.09319
_cell_angle_gamma  89.86278
_cell_volume       430.12180
_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 0.05515 0.00056 0.06316 1.00000
  Te1 Te 0.55665 0.49345 0.52376 1.00000
  Te2 Te 0.05560 0.50053 0.07432 1.00000
  Te3 Te 0.05641 0.37782 0.36453 1.00000
  I1 I 0.05550 0.62491 0.70988 1.00000
  I2 I 0.05791 0.74059 0.21299 1.00000
  I3 I 0.05242 0.26254 0.92176 1.00000
  I4 I 0.55480 0.94184 0.83353 1.00000
  I5 I 0.55556 0.05776 0.29608 1.00000
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