Navigation

HEAS Data Platform · Materials Science Database

Dy3(NpTi)4

Alexandria ALEX

Alex-ID: agm010059690 · Space group: P-1 (#2)

Basic Information

Formula
Dy3(NpTi)4
Alex-ID
agm010059690
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
245.45
ų
Cell a
3.3672
Å
Cell b
6.4982
Å
Cell c
11.8244
Å
α angle
81.50
°
β angle
81.59
°
γ angle
74.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(NpTi)4
Dy
3.00 · 27.3%
Np
4.00 · 36.4%
Ti
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3257
eV/atom
Formation energy
0.3257
eV/atom
Corrected total energy
-93.5714
eV
Raw total energy
-93.5714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
22.5394
Total magnetisation
8.3533
μB

Additional Information

Prototype ID

A3B4C4_573_spg2

Decomposition

Dy Np Ti

Computed at

2024-03-08 17:09:25.798990

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: agm010059690).

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 agm010059690
data_agm010059690
_cell_length_a     3.36722
_cell_length_b     6.49821
_cell_length_c     11.82444
_cell_angle_alpha  81.49924
_cell_angle_beta   81.58841
_cell_angle_gamma  74.87872
_cell_volume       245.44977
_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 0.18545 0.91311 0.72406 1.00000
  Dy2 Dy 0.81466 0.08690 0.27593 1.00000
  Dy3 Dy 0.99994 0.00006 0.99999 1.00000
  Np1 Np 0.74459 0.57651 0.93541 1.00000
  Np2 Np 0.25529 0.42359 0.06461 1.00000
  Np3 Np 0.05713 0.48596 0.37528 1.00000
  Np4 Np 0.94297 0.51401 0.62475 1.00000
  Ti1 Ti 0.44109 0.31564 0.80816 1.00000
  Ti2 Ti 0.34999 0.82252 0.47106 1.00000
  Ti3 Ti 0.65016 0.17741 0.52892 1.00000
  Ti4 Ti 0.55888 0.68444 0.19184 1.00000
Get direct link