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Np4TaSe6

Alexandria ALEX

Alex-ID: agm012945014 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Np4TaSe6
Alex-ID
agm012945014
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
535.15
ų
Cell a
7.0629
Å
Cell b
7.0629
Å
Cell c
20.6467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4TaSe6
Np
8.00 · 36.4%
Ta
2.00 · 9.1%
Se
12.00 · 54.5%

Energy & Stability

Energy above hull
0.3397
eV/atom
Formation energy
-0.7591
eV/atom
Corrected total energy
-185.8183
eV
Raw total energy
-185.8183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
86.1894
Total magnetisation
0.2266
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Np2Se3 Ta

Computed at

2024-06-01 20:35:19.948391

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: agm012945014).

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 agm012945014
data_agm012945014
_cell_length_a     7.06287
_cell_length_b     7.06287
_cell_length_c     20.64668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.69533
_cell_volume       535.14615
_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 0.14363 0.85637 0.53912 1.00000
  Np2 Np 0.58119 0.41881 0.13647 1.00000
  Np3 Np 0.85637 0.14363 0.46088 1.00000
  Np4 Np 0.41881 0.58119 0.86353 1.00000
  Np5 Np 0.14363 0.85637 0.96088 1.00000
  Np6 Np 0.85637 0.14363 0.03912 1.00000
  Np7 Np 0.41881 0.58119 0.63647 1.00000
  Np8 Np 0.58119 0.41881 0.36353 1.00000
  Ta1 Ta 0.36595 0.63405 0.25000 1.00000
  Ta2 Ta 0.63405 0.36595 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.93325 0.06675 0.32851 1.00000
  Se4 Se 0.06675 0.93325 0.67149 1.00000
  Se5 Se 0.06675 0.93325 0.82851 1.00000
  Se6 Se 0.93325 0.06675 0.17149 1.00000
  Se7 Se 0.22124 0.77876 0.40877 1.00000
  Se8 Se 0.77876 0.22124 0.59123 1.00000
  Se9 Se 0.77876 0.22124 0.90877 1.00000
  Se10 Se 0.22124 0.77876 0.09123 1.00000
  Se11 Se 0.71806 0.28194 0.25000 1.00000
  Se12 Se 0.28194 0.71806 0.75000 1.00000
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