Navigation

HEAS Data Platform · Materials Science Database

DyPu2(HfAs2)3

Alexandria ALEX

Alex-ID: agm047805899 · Space group: C2/m (#12)

Basic Information

Formula
DyPu2(HfAs2)3
Alex-ID
agm047805899
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.99
ų
Cell a
6.8578
Å
Cell b
6.8578
Å
Cell c
6.9218
Å
α angle
80.51
°
β angle
99.49
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu2(HfAs2)3
Dy
1.00 · 8.3%
Pu
2.00 · 16.7%
Hf
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1360
eV/atom
Corrected total energy
-104.6575
eV
Raw total energy
-104.6575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
22.4581
Total magnetisation
10.9240
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

DyPu2(HfAs2)3

Computed at

2024-12-15 16:16:04

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: agm047805899).

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 agm047805899
data_agm047805899
_cell_length_a     6.85780
_cell_length_b     6.85780
_cell_length_c     6.92180
_cell_angle_alpha  80.50784
_cell_angle_beta   99.49216
_cell_angle_gamma  59.95286
_cell_volume       265.99021
_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 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33333 0.33333 0.50000 1.00000
  Pu2 Pu 0.66667 0.66667 0.50000 1.00000
  Hf1 Hf 0.16619 0.16619 0.00000 1.00000
  Hf2 Hf 0.83381 0.83381 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  As1 As 0.42265 0.91073 0.76797 1.00000
  As2 As 0.24410 0.75590 0.23172 1.00000
  As3 As 0.57735 0.08927 0.23203 1.00000
  As4 As 0.08927 0.57735 0.76797 1.00000
  As5 As 0.75590 0.24410 0.76828 1.00000
  As6 As 0.91073 0.42265 0.23203 1.00000
Get direct link