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NpTl2(I2Cl)2

Alexandria ALEX

Alex-ID: agm024671342 · Space group: P-1 (#2)

Basic Information

Formula
NpTl2(I2Cl)2
Alex-ID
agm024671342
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.61
ų
Cell a
7.1150
Å
Cell b
7.9779
Å
Cell c
8.4538
Å
α angle
59.49
°
β angle
76.94
°
γ angle
69.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl2(I2Cl)2
Np
1.00 · 11.1%
Tl
2.00 · 22.2%
I
4.00 · 44.4%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.1036
eV/atom
Corrected total energy
-36.3142
eV
Raw total energy
-36.3142
eV

Electronic Structure

Indirect band gap
0.2597
eV
Direct band gap
0.2676
eV
DOS at Fermi level
3.6320
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D4_24_spg12

Decomposition

Np(TlCl3)2 Np(TlI3)2

Computed at

2025-01-04 03:56:12

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: agm024671342).

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 agm024671342
data_agm024671342
_cell_length_a     7.11501
_cell_length_b     7.97792
_cell_length_c     8.45375
_cell_angle_alpha  59.48579
_cell_angle_beta   76.93585
_cell_angle_gamma  69.10396
_cell_volume       385.60852
_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 0.50000 1.00000
  Tl1 Tl 0.10909 0.29239 0.82579 1.00000
  Tl2 Tl 0.89091 0.70761 0.17421 1.00000
  I1 I 0.29218 0.85546 0.24175 1.00000
  I2 I 0.25136 0.67301 0.82471 1.00000
  I3 I 0.70782 0.14454 0.75825 1.00000
  I4 I 0.74864 0.32699 0.17529 1.00000
  Cl1 Cl 0.81118 0.74666 0.56344 1.00000
  Cl2 Cl 0.18882 0.25334 0.43656 1.00000
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