Navigation

HEAS Data Platform · Materials Science Database

Dy(PO)2

Alexandria ALEX

Alex-ID: agm005232940 · Space group: I4_1/amd (#141)

Basic Information

Formula
Dy(PO)2
Alex-ID
agm005232940
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
428.49
ų
Cell a
10.2425
Å
Cell b
10.2425
Å
Cell c
10.2425
Å
α angle
140.65
°
β angle
140.65
°
γ angle
56.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(PO)2
Dy
4.00 · 20.0%
P
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.7945
eV/atom
Formation energy
-1.6527
eV/atom
Corrected total energy
-134.4137
eV
Raw total energy
-128.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.5587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3961_spg141

Decomposition

Dy2O3 DyPO4 P

Computed at

2023-05-08 09:01:29.528771

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: agm005232940).

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 agm005232940
data_agm005232940
_cell_length_a     10.24247
_cell_length_b     10.24247
_cell_length_c     10.24247
_cell_angle_alpha  140.64729
_cell_angle_beta   140.64729
_cell_angle_gamma  56.87179
_cell_volume       428.48901
_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 0.37500 0.12500 0.25000 1.00000
  Dy2 Dy 0.87500 0.12500 0.75000 1.00000
  Dy3 Dy 0.87500 0.62500 0.75000 1.00000
  Dy4 Dy 0.87500 0.12500 0.25000 1.00000
  P1 P 0.58289 0.92140 0.66149 1.00000
  P2 P 0.25991 0.92140 0.33851 1.00000
  P3 P 0.67140 0.83289 0.16149 1.00000
  P4 P 0.49009 0.32860 0.16149 1.00000
  P5 P 0.16711 0.32860 0.83851 1.00000
  P6 P 0.67140 0.50991 0.83851 1.00000
  P7 P 0.07860 0.41711 0.33851 1.00000
  P8 P 0.07860 0.74009 0.66149 1.00000
  O1 O 0.70432 0.00828 0.69604 1.00000
  O2 O 0.31223 0.00828 0.30396 1.00000
  O3 O 0.75828 0.95432 0.19604 1.00000
  O4 O 0.43777 0.24172 0.19604 1.00000
  O5 O 0.04568 0.24172 0.80396 1.00000
  O6 O 0.75828 0.56223 0.80396 1.00000
  O7 O 0.99172 0.29568 0.30396 1.00000
  O8 O 0.99172 0.68777 0.69604 1.00000
Get direct link