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DyNpMnO6

Alexandria ALEX

Alex-ID: agm061662792 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
DyNpMnO6
Alex-ID
agm061662792
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
253.60
ų
Cell a
5.0161
Å
Cell b
5.0161
Å
Cell c
10.0790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNpMnO6
Dy
2.00 · 11.1%
Np
2.00 · 11.1%
Mn
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-3.1305
eV/atom
Corrected total energy
-169.2747
eV
Raw total energy
-157.4855
eV

Electronic Structure

Indirect band gap
0.3987
eV
Direct band gap
0.4452
eV
DOS at Fermi level
0.4870
Total magnetisation
10.0878
μB

Additional Information

Prototype ID

ABCD6_297_spg102

Decomposition

DyMn2O5 Dy6NpO12 NpMnO4 DyNpO5

Computed at

2025-01-24 16:54:49

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: agm061662792).

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 agm061662792
data_agm061662792
_cell_length_a     5.01608
_cell_length_b     5.01608
_cell_length_c     10.07899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.59824
_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 0.50000 0.50000 0.16943 1.00000
  Dy2 Dy 0.00000 0.00000 0.66943 1.00000
  Np1 Np 0.50000 0.50000 0.83279 1.00000
  Np2 Np 0.00000 0.00000 0.33279 1.00000
  Mn1 Mn 0.50000 0.50000 0.49859 1.00000
  Mn2 Mn 0.00000 0.00000 0.99859 1.00000
  O1 O 0.18839 0.81161 0.48456 1.00000
  O2 O 0.81161 0.18839 0.48456 1.00000
  O3 O 0.31161 0.31161 0.98456 1.00000
  O4 O 0.68839 0.68839 0.98456 1.00000
  O5 O 0.18365 0.81635 0.17745 1.00000
  O6 O 0.81635 0.18365 0.17745 1.00000
  O7 O 0.31635 0.31635 0.67745 1.00000
  O8 O 0.68365 0.68365 0.67745 1.00000
  O9 O 0.78798 0.21202 0.83729 1.00000
  O10 O 0.21202 0.78798 0.83729 1.00000
  O11 O 0.71202 0.71202 0.33729 1.00000
  O12 O 0.28798 0.28798 0.33729 1.00000
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