Navigation

HEAS Data Platform · Materials Science Database

Dy2Th2Np5

Alexandria ALEX

Alex-ID: agm009811596 · Space group: P-1 (#2)

Basic Information

Formula
Dy2Th2Np5
Alex-ID
agm009811596
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
221.50
ų
Cell a
3.3835
Å
Cell b
5.7820
Å
Cell c
11.7437
Å
α angle
93.78
°
β angle
99.38
°
γ angle
100.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Th2Np5
Dy
2.00 · 22.2%
Th
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2960
eV/atom
Formation energy
0.2894
eV/atom
Corrected total energy
-86.1509
eV
Raw total energy
-86.1509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
22.0304
Total magnetisation
0.6248
μB

Additional Information

Prototype ID

A2B2C5_1552_spg166

Decomposition

DyTh Np

Computed at

2024-03-25 09:27:52.923514

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: agm009811596).

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 agm009811596
data_agm009811596
_cell_length_a     3.38354
_cell_length_b     5.78201
_cell_length_c     11.74369
_cell_angle_alpha  93.78354
_cell_angle_beta   99.38259
_cell_angle_gamma  100.86693
_cell_volume       221.49924
_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 0.67190 0.63832 0.67145 1.00000
  Dy2 Dy 0.32810 0.36168 0.32855 1.00000
  Th1 Th 0.41294 0.13876 0.78188 1.00000
  Th2 Th 0.58706 0.86124 0.21812 1.00000
  Np1 Np 0.84992 0.37544 0.06665 1.00000
  Np2 Np 0.15008 0.62456 0.93335 1.00000
  Np3 Np 0.81506 0.13977 0.53136 1.00000
  Np4 Np 0.18494 0.86023 0.46864 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
Get direct link