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BaNp2Se5

Alexandria ALEX

Alex-ID: agm043399804 · Space group: Immm (#71)

Basic Information

Formula
BaNp2Se5
Alex-ID
agm043399804
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
221.46
ų
Cell a
8.3948
Å
Cell b
8.3948
Å
Cell c
7.0724
Å
α angle
65.09
°
β angle
114.91
°
γ angle
150.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNp2Se5
Ba
1.00 · 12.5%
Np
2.00 · 25.0%
Se
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-1.3096
eV/atom
Corrected total energy
-55.7337
eV
Raw total energy
-55.7337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
21.6191
Total magnetisation
5.9999
μB

Additional Information

Prototype ID

AB2C5_1658_spg12

Decomposition

BaNp2Se5

Computed at

2024-12-06 05:19:14

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: agm043399804).

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 agm043399804
data_agm043399804
_cell_length_a     8.39484
_cell_length_b     8.39484
_cell_length_c     7.07241
_cell_angle_alpha  65.09256
_cell_angle_beta   114.90744
_cell_angle_gamma  150.42135
_cell_volume       221.46117
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.81221 0.18779 0.31221 1.00000
  Np2 Np 0.18779 0.81221 0.68779 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.35076 0.64924 0.08813 1.00000
  Se3 Se 0.64924 0.35076 0.91187 1.00000
  Se4 Se 0.35078 0.64922 0.61343 1.00000
  Se5 Se 0.64922 0.35078 0.38657 1.00000
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