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Dy2YNpAs4

Alexandria ALEX

Alex-ID: agm017384575 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Dy2YNpAs4
Alex-ID
agm017384575
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
196.84
ų
Cell a
7.1228
Å
Cell b
7.1228
Å
Cell c
7.1228
Å
α angle
131.79
°
β angle
131.79
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2YNpAs4
Dy
2.00 · 25.0%
Y
1.00 · 12.5%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.3195
eV/atom
Corrected total energy
-57.7651
eV
Raw total energy
-57.7651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.2582
Total magnetisation
3.7482
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

DyY3As4 Dy3YAs4 NpAs

Computed at

2025-06-30 18:59:12

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: agm017384575).

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 agm017384575
data_agm017384575
_cell_length_a     7.12284
_cell_length_b     7.12284
_cell_length_c     7.12284
_cell_angle_alpha  131.78824
_cell_angle_beta   131.78824
_cell_angle_gamma  70.56368
_cell_volume       196.83531
_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 0.75000 0.25000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.25000 0.75000 0.50000 1.00000
  As1 As 0.49693 0.99693 0.50000 1.00000
  As2 As 0.00307 0.50307 0.50000 1.00000
  As3 As 0.25030 0.25030 0.00000 1.00000
  As4 As 0.74970 0.74970 0.00000 1.00000
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