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Ba2Np(AuSe3)2

Alexandria ALEX

Alex-ID: agm004573170 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Np(AuSe3)2
Alex-ID
agm004573170
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
346.13
ų
Cell a
7.9410
Å
Cell b
7.9410
Å
Cell c
7.8225
Å
α angle
59.50
°
β angle
59.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Np(AuSe3)2
Ba
2.00 · 18.2%
Np
1.00 · 9.1%
Au
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1892
eV/atom
Formation energy
-0.8997
eV/atom
Corrected total energy
-54.1814
eV
Raw total energy
-54.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
9.5396
Total magnetisation
1.0942
μB

Additional Information

Prototype ID

AB2C2D6_240_spg166

Decomposition

Ba5(NpSe4)3 BaSe Au AuSe

Computed at

2022-06-24 21:47:49.060801

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: agm004573170).

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 agm004573170
data_agm004573170
_cell_length_a     7.94097
_cell_length_b     7.94097
_cell_length_c     7.82252
_cell_angle_alpha  59.49783
_cell_angle_beta   59.49783
_cell_angle_gamma  60.00000
_cell_volume       346.13109
_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
  Ba1 Ba 0.76820 0.76820 0.69540 1.00000
  Ba2 Ba 0.23180 0.23180 0.30460 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.41617 0.41617 0.75149 1.00000
  Au2 Au 0.58383 0.58383 0.24851 1.00000
  Se1 Se 0.75843 0.75843 0.27074 1.00000
  Se2 Se 0.21239 0.75843 0.27074 1.00000
  Se3 Se 0.75843 0.21239 0.27074 1.00000
  Se4 Se 0.24157 0.78761 0.72926 1.00000
  Se5 Se 0.78761 0.24157 0.72926 1.00000
  Se6 Se 0.24157 0.24157 0.72926 1.00000
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