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NpTlCl6

Alexandria ALEX

Alex-ID: agm003768258 · Space group: R-3 (#148)

Basic Information

Formula
NpTlCl6
Alex-ID
agm003768258
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
283.26
ų
Cell a
7.0769
Å
Cell b
7.0828
Å
Cell c
7.7053
Å
α angle
62.66
°
β angle
62.60
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTlCl6
Np
1.00 · 12.5%
Tl
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.8277
eV/atom
Corrected total energy
-37.4515
eV
Raw total energy
-37.4515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.0166
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_206_spg148

Decomposition

NpTlCl6

Computed at

2022-04-20 00:30:35.569838

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: agm003768258).

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 agm003768258
data_agm003768258
_cell_length_a     7.07695
_cell_length_b     7.08276
_cell_length_c     7.70533
_cell_angle_alpha  62.65970
_cell_angle_beta   62.59562
_cell_angle_gamma  59.91770
_cell_volume       283.26100
_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
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.03501 0.38358 0.77674 1.00000
  Cl2 Cl 0.80457 0.03504 0.77663 1.00000
  Cl3 Cl 0.61549 0.19584 0.22353 1.00000
  Cl4 Cl 0.19543 0.96496 0.22337 1.00000
  Cl5 Cl 0.96499 0.61642 0.22326 1.00000
  Cl6 Cl 0.38451 0.80416 0.77647 1.00000
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