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DyPaAsO2

Alexandria ALEX

Alex-ID: agm005014981 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
DyPaAsO2
Alex-ID
agm005014981
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
87.56
ų
Cell a
3.8033
Å
Cell b
3.8033
Å
Cell c
6.6234
Å
α angle
106.69
°
β angle
106.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPaAsO2
Dy
1.00 · 20.0%
Pa
1.00 · 20.0%
As
1.00 · 20.0%
O
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-2.9587
eV/atom
Corrected total energy
-43.4620
eV
Raw total energy
-42.0574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
2.2709
Total magnetisation
0.9840
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

DyPa3O8 Dy5PaAs6 PaAs

Computed at

2022-07-04 20:00:37.130728

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: agm005014981).

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 agm005014981
data_agm005014981
_cell_length_a     3.80333
_cell_length_b     3.80333
_cell_length_c     6.62345
_cell_angle_alpha  106.68510
_cell_angle_beta   106.68510
_cell_angle_gamma  90.00000
_cell_volume       87.55711
_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 0.14491 0.14491 0.28981 1.00000
  Pa1 Pa 0.85460 0.85460 0.70919 1.00000
  As1 As 0.49671 0.49671 0.99342 1.00000
  O1 O 0.75189 0.25189 0.50379 1.00000
  O2 O 0.25189 0.75189 0.50379 1.00000
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