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DyY2NpAs4

Alexandria ALEX

Alex-ID: agm017118676 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
DyY2NpAs4
Alex-ID
agm017118676
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
197.09
ų
Cell a
7.1273
Å
Cell b
7.1273
Å
Cell c
7.1273
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY2NpAs4
Dy
1.00 · 12.5%
Y
2.00 · 25.0%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.3253
eV/atom
Corrected total energy
-59.6714
eV
Raw total energy
-59.6714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.2655
Total magnetisation
3.7499
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

DyY3As4 Dy3YAs4 NpAs

Computed at

2025-07-01 16:20:10

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: agm017118676).

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 agm017118676
data_agm017118676
_cell_length_a     7.12729
_cell_length_b     7.12729
_cell_length_c     7.12729
_cell_angle_alpha  131.80750
_cell_angle_beta   131.80750
_cell_angle_gamma  70.53322
_cell_volume       197.09377
_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
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.75000 0.25000 0.50000 1.00000
  As1 As 0.99661 0.49661 0.50000 1.00000
  As2 As 0.50339 0.00339 0.50000 1.00000
  As3 As 0.74970 0.74970 0.00000 1.00000
  As4 As 0.25030 0.25030 0.00000 1.00000
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