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DyNp(PaAs2)2

Alexandria ALEX

Alex-ID: agm004840697 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
DyNp(PaAs2)2
Alex-ID
agm004840697
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.20
ų
Cell a
4.1103
Å
Cell b
7.1227
Å
Cell c
7.0767
Å
α angle
109.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNp(PaAs2)2
Dy
1.00 · 12.5%
Np
1.00 · 12.5%
Pa
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.0815
eV/atom
Corrected total energy
-63.7916
eV
Raw total energy
-63.7916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
14.0961
Total magnetisation
4.7080
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NpPa3As4 NpPaAs2 Dy5PaAs6

Computed at

2022-07-13 06:26:10.534356

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: agm004840697).

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 agm004840697
data_agm004840697
_cell_length_a     4.11026
_cell_length_b     7.12265
_cell_length_c     7.07673
_cell_angle_alpha  109.57437
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.20480
_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 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.25077 0.25088 1.00000
  As2 As 0.50000 0.74923 0.74912 1.00000
  As3 As 0.00000 0.24989 0.74830 1.00000
  As4 As 0.00000 0.75011 0.25170 1.00000
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