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HEAS Data Platform · Materials Science Database

NpTl2F6

Alexandria ALEX

Alex-ID: agm005274014 · Space group: Cmcm (#63)

Basic Information

Formula
NpTl2F6
Alex-ID
agm005274014
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
328.85
ų
Cell a
7.0433
Å
Cell b
7.0433
Å
Cell c
7.6124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl2F6
Np
2.00 · 11.1%
Tl
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-3.0549
eV/atom
Corrected total energy
-107.3815
eV
Raw total energy
-107.3815
eV

Electronic Structure

Indirect band gap
0.1934
eV
Direct band gap
0.2021
eV
DOS at Fermi level
6.8339
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_42_spg15

Decomposition

NpTl2F6

Computed at

2023-05-07 13:41:52.147164

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: agm005274014).

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 agm005274014
data_agm005274014
_cell_length_a     7.04333
_cell_length_b     7.04333
_cell_length_c     7.61242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.44788
_cell_volume       328.85060
_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 0.45356 0.54644 0.75000 1.00000
  Np2 Np 0.54644 0.45356 0.25000 1.00000
  Tl1 Tl 0.84029 0.15971 0.49751 1.00000
  Tl2 Tl 0.15971 0.84029 0.50249 1.00000
  Tl3 Tl 0.15971 0.84029 0.99751 1.00000
  Tl4 Tl 0.84029 0.15971 0.00249 1.00000
  F1 F 0.11325 0.50761 0.75000 1.00000
  F2 F 0.88675 0.49239 0.25000 1.00000
  F3 F 0.49239 0.88675 0.75000 1.00000
  F4 F 0.50761 0.11325 0.25000 1.00000
  F5 F 0.60187 0.39813 0.54237 1.00000
  F6 F 0.39813 0.60187 0.45763 1.00000
  F7 F 0.39813 0.60187 0.04237 1.00000
  F8 F 0.60187 0.39813 0.95763 1.00000
  F9 F 0.22584 0.19494 0.75000 1.00000
  F10 F 0.77416 0.80506 0.25000 1.00000
  F11 F 0.80506 0.77416 0.75000 1.00000
  F12 F 0.19494 0.22584 0.25000 1.00000
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