Navigation

HEAS Data Platform · Materials Science Database

Dy3Zr(NpPb3)2

Alexandria ALEX

Alex-ID: agm012736019 · Space group: P-31m (#162)

Basic Information

Formula
Dy3Zr(NpPb3)2
Alex-ID
agm012736019
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
333.66
ų
Cell a
6.0288
Å
Cell b
6.0288
Å
Cell c
10.6002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Zr(NpPb3)2
Dy
3.00 · 25.0%
Zr
1.00 · 8.3%
Np
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2982
eV/atom
Formation energy
-0.0151
eV/atom
Corrected total energy
-70.6721
eV
Raw total energy
-70.6721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3676
Total magnetisation
8.4126
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

DyPb2 Dy4Zr2Pb5 Zr5Pb4 Np

Computed at

2024-07-14 19:46:14.207385

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: agm012736019).

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 agm012736019
data_agm012736019
_cell_length_a     6.02881
_cell_length_b     6.02881
_cell_length_c     10.60022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       333.66386
_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 0.33333 0.66667 0.50000 1.00000
  Dy2 Dy 0.66667 0.33333 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.66667 0.33333 0.00000 1.00000
  Np2 Np 0.33333 0.66667 0.00000 1.00000
  Pb1 Pb 0.32326 0.32326 0.24878 1.00000
  Pb2 Pb 0.00000 0.32326 0.75122 1.00000
  Pb3 Pb 0.67674 0.67674 0.75122 1.00000
  Pb4 Pb 0.67674 0.00000 0.24878 1.00000
  Pb5 Pb 0.00000 0.67674 0.24878 1.00000
  Pb6 Pb 0.32326 0.00000 0.75122 1.00000
Get direct link