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NpTlGaCl6

Alexandria ALEX

Alex-ID: agm005102449 · Space group: P4_2nm (#102)

Basic Information

Formula
NpTlGaCl6
Alex-ID
agm005102449
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
641.12
ų
Cell a
6.9815
Å
Cell b
6.9815
Å
Cell c
13.1534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTlGaCl6
Np
2.00 · 11.1%
Tl
2.00 · 11.1%
Ga
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-1.7185
eV/atom
Corrected total energy
-82.6526
eV
Raw total energy
-82.6526
eV

Electronic Structure

Indirect band gap
0.1535
eV
Direct band gap
0.1571
eV
DOS at Fermi level
5.4187
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

TlGaCl3 NpCl3

Computed at

2022-08-06 12:20:36.384447

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: agm005102449).

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 agm005102449
data_agm005102449
_cell_length_a     6.98152
_cell_length_b     6.98152
_cell_length_c     13.15343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       641.11912
_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 0.50000 0.50000 0.83347 1.00000
  Np2 Np 0.00000 0.00000 0.33347 1.00000
  Tl1 Tl 0.50000 0.50000 0.17058 1.00000
  Tl2 Tl 0.00000 0.00000 0.67058 1.00000
  Ga1 Ga 0.50000 0.50000 0.50723 1.00000
  Ga2 Ga 0.00000 0.00000 0.00723 1.00000
  Cl1 Cl 0.18911 0.81089 0.47357 1.00000
  Cl2 Cl 0.81089 0.18911 0.47357 1.00000
  Cl3 Cl 0.31089 0.31089 0.97357 1.00000
  Cl4 Cl 0.68911 0.68911 0.97357 1.00000
  Cl5 Cl 0.17476 0.82524 0.18090 1.00000
  Cl6 Cl 0.82524 0.17476 0.18090 1.00000
  Cl7 Cl 0.32524 0.32524 0.68090 1.00000
  Cl8 Cl 0.67476 0.67476 0.68090 1.00000
  Cl9 Cl 0.76366 0.23634 0.83990 1.00000
  Cl10 Cl 0.23634 0.76366 0.83990 1.00000
  Cl11 Cl 0.73634 0.73634 0.33990 1.00000
  Cl12 Cl 0.26366 0.26366 0.33990 1.00000
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