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Dy5(NpTi)2

Alexandria ALEX

Alex-ID: agm010036154 · Space group: C2/m (#12)

Basic Information

Formula
Dy5(NpTi)2
Alex-ID
agm010036154
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.46
ų
Cell a
8.3748
Å
Cell b
8.3748
Å
Cell c
6.5145
Å
α angle
112.86
°
β angle
112.86
°
γ angle
33.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(NpTi)2
Dy
5.00 · 55.6%
Np
2.00 · 22.2%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3140
eV/atom
Formation energy
0.3140
eV/atom
Corrected total energy
-61.8641
eV
Raw total energy
-61.8641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
18.1965
Total magnetisation
5.8055
μB

Additional Information

Prototype ID

A2B2C5_238_spg12

Decomposition

Dy Np Ti

Computed at

2024-04-20 05:41:34.790939

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: agm010036154).

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 agm010036154
data_agm010036154
_cell_length_a     8.37483
_cell_length_b     8.37483
_cell_length_c     6.51445
_cell_angle_alpha  112.86471
_cell_angle_beta   112.86471
_cell_angle_gamma  33.83057
_cell_volume       232.45577
_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 0.64531 0.64531 0.97734 1.00000
  Dy2 Dy 0.35469 0.35469 0.02266 1.00000
  Dy3 Dy 0.76288 0.76288 0.66760 1.00000
  Dy4 Dy 0.23712 0.23712 0.33240 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.91735 0.91735 0.41772 1.00000
  Np2 Np 0.08265 0.08265 0.58228 1.00000
  Ti1 Ti 0.55774 0.55774 0.38144 1.00000
  Ti2 Ti 0.44226 0.44226 0.61856 1.00000
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