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Na2NpAuSe4

Alexandria ALEX

Alex-ID: agm004761981 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Na2NpAuSe4
Alex-ID
agm004761981
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
184.48
ų
Cell a
6.8262
Å
Cell b
6.2189
Å
Cell c
6.2189
Å
α angle
72.47
°
β angle
56.71
°
γ angle
56.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NpAuSe4
Na
2.00 · 25.0%
Np
1.00 · 12.5%
Au
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
-0.7004
eV/atom
Corrected total energy
-38.4217
eV
Raw total energy
-38.4217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4933
Total magnetisation
2.1593
μB

Additional Information

Prototype ID

ABC2D4_11_spg121

Decomposition

Na2NpSe3 AuSe

Computed at

2022-07-17 07:21:32.170981

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: agm004761981).

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 agm004761981
data_agm004761981
_cell_length_a     6.82623
_cell_length_b     6.21891
_cell_length_c     6.21891
_cell_angle_alpha  72.46952
_cell_angle_beta   56.71330
_cell_angle_gamma  56.71330
_cell_volume       184.48216
_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
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.06088 0.40300 1.00000 1.00000
  Se2 Se 0.93912 0.00000 0.59700 1.00000
  Se3 Se 0.53613 1.00000 0.40300 1.00000
  Se4 Se 0.46387 0.59700 1.00000 1.00000
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