Navigation

HEAS Data Platform · Materials Science Database

Dy2NpO6

Alexandria ALEX

Alex-ID: agm097204350 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Dy2NpO6
Alex-ID
agm097204350
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
147.54
ų
Cell a
3.9999
Å
Cell b
4.1609
Å
Cell c
9.3251
Å
α angle
102.95
°
β angle
77.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2NpO6
Dy
2.00 · 22.2%
Np
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-3.6543
eV/atom
Corrected total energy
-84.7862
eV
Raw total energy
-80.5724
eV

Electronic Structure

Indirect band gap
0.2119
eV
Direct band gap
0.3428
eV
DOS at Fermi level
2.3941
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C6_2313_spg2

Decomposition

Dy2NpO6

Computed at

2025-04-07 04:33:20

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: agm097204350).

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 agm097204350
data_agm097204350
_cell_length_a     3.99986
_cell_length_b     4.16088
_cell_length_c     9.32514
_cell_angle_alpha  102.95405
_cell_angle_beta   77.61852
_cell_angle_gamma  89.99563
_cell_volume       147.54111
_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
  Dy1 Dy 0.24466 0.36629 0.87149 1.00000
  Dy2 Dy 0.86624 0.74463 0.62881 1.00000
  Np1 Np 0.55557 0.55569 0.24999 1.00000
  O1 O 0.67038 0.44042 0.02054 1.00000
  O2 O 0.44092 0.67084 0.47944 1.00000
  O3 O 0.05583 0.55551 0.24950 1.00000
  O4 O 0.82416 0.28692 0.71303 1.00000
  O5 O 0.55529 0.05574 0.25010 1.00000
  O6 O 0.28695 0.82397 0.78712 1.00000
Get direct link