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Dy2Np3Tc2

Alexandria ALEX

Alex-ID: agm008950862 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Np3Tc2
Alex-ID
agm008950862
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.28
ų
Cell a
5.8976
Å
Cell b
5.8976
Å
Cell c
5.9777
Å
α angle
68.03
°
β angle
68.03
°
γ angle
49.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Np3Tc2
Dy
2.00 · 28.6%
Np
3.00 · 42.9%
Tc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2402
eV/atom
Formation energy
0.1536
eV/atom
Corrected total energy
-67.6865
eV
Raw total energy
-67.6865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.7980
Total magnetisation
1.6986
μB

Additional Information

Prototype ID

A2B2C3_290_spg12

Decomposition

Dy3Tc Np DyTc2

Computed at

2024-03-18 18:54:48

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: agm008950862).

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 agm008950862
data_agm008950862
_cell_length_a     5.89757
_cell_length_b     5.89757
_cell_length_c     5.97773
_cell_angle_alpha  68.02786
_cell_angle_beta   68.02786
_cell_angle_gamma  49.61227
_cell_volume       144.28430
_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 0.15996 0.15996 0.71937 1.00000
  Dy2 Dy 0.84004 0.84004 0.28063 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.39620 0.39620 0.95850 1.00000
  Np3 Np 0.60380 0.60380 0.04150 1.00000
  Tc1 Tc 0.12315 0.12315 0.26814 1.00000
  Tc2 Tc 0.87685 0.87685 0.73186 1.00000
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