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Dy(PaAs2)2

Alexandria ALEX

Alex-ID: agm003454683 · Space group: Cmcm (#63)

Basic Information

Formula
Dy(PaAs2)2
Alex-ID
agm003454683
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
366.08
ų
Cell a
4.0626
Å
Cell b
7.0781
Å
Cell c
13.2897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(PaAs2)2
Dy
2.00 · 14.3%
Pa
4.00 · 28.6%
As
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2329
eV/atom
Formation energy
-0.9259
eV/atom
Corrected total energy
-97.3607
eV
Raw total energy
-97.3607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3919
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Pa3As4 PaAs2 Dy5PaAs6

Computed at

2022-02-16 01:42:14.469764

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: agm003454683).

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 agm003454683
data_agm003454683
_cell_length_a     4.06264
_cell_length_b     7.07808
_cell_length_c     13.28970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.67769
_cell_volume       366.07919
_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 0.61606 0.23213 0.75000 1.00000
  Dy2 Dy 0.38394 0.76787 0.25000 1.00000
  Pa1 Pa 0.13133 0.26267 0.43332 1.00000
  Pa2 Pa 0.86867 0.73733 0.93332 1.00000
  Pa3 Pa 0.13133 0.26267 0.06668 1.00000
  Pa4 Pa 0.86867 0.73733 0.56668 1.00000
  As1 As 0.76884 0.53768 0.12562 1.00000
  As2 As 0.76884 0.53768 0.37438 1.00000
  As3 As 0.23116 0.46232 0.87438 1.00000
  As4 As 0.23116 0.46232 0.62562 1.00000
  As5 As 0.96486 0.92971 0.75000 1.00000
  As6 As 0.03514 0.07029 0.25000 1.00000
  As7 As 0.50000 0.00000 0.00000 1.00000
  As8 As 0.50000 0.00000 0.50000 1.00000
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