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BaNp2Se5

Alexandria ALEX

Alex-ID: agm050053715 · Space group: I4/mcm (#140)

Basic Information

Formula
BaNp2Se5
Alex-ID
agm050053715
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
431.42
ų
Cell a
8.9946
Å
Cell b
8.9946
Å
Cell c
8.9946
Å
α angle
128.69
°
β angle
128.69
°
γ angle
75.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNp2Se5
Ba
2.00 · 12.5%
Np
4.00 · 25.0%
Se
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3498
eV/atom
Corrected total energy
-112.1109
eV
Raw total energy
-112.1109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.6668
Total magnetisation
11.9943
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

BaNp2Se5

Computed at

2024-11-08 22:52:53.349436

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: agm050053715).

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 agm050053715
data_agm050053715
_cell_length_a     8.99456
_cell_length_b     8.99456
_cell_length_c     8.99456
_cell_angle_alpha  128.68575
_cell_angle_beta   128.68575
_cell_angle_gamma  75.51675
_cell_volume       431.42076
_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 0.75000 0.75000 0.00000 1.00000
  Ba2 Ba 0.25000 0.25000 0.00000 1.00000
  Np1 Np 0.84299 0.34299 0.18598 1.00000
  Np2 Np 0.34299 0.15701 0.50000 1.00000
  Np3 Np 0.65701 0.84299 0.50000 1.00000
  Np4 Np 0.15701 0.65701 0.81402 1.00000
  Se1 Se 0.22323 0.72323 0.20473 1.00000
  Se2 Se 0.48150 0.98150 0.20473 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
  Se5 Se 0.51850 0.01850 0.79527 1.00000
  Se6 Se 0.01850 0.22323 0.50000 1.00000
  Se7 Se 0.72323 0.51850 0.50000 1.00000
  Se8 Se 0.98150 0.77677 0.50000 1.00000
  Se9 Se 0.27677 0.48150 0.50000 1.00000
  Se10 Se 0.77677 0.27677 0.79527 1.00000
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