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Dy(PO)2

Alexandria ALEX

Alex-ID: agm005252517 · Space group: I4_1/amd (#141)

Basic Information

Formula
Dy(PO)2
Alex-ID
agm005252517
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
375.96
ų
Cell a
7.9465
Å
Cell b
7.9465
Å
Cell c
7.9465
Å
α angle
104.39
°
β angle
104.39
°
γ angle
120.20
°

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
1.1126
eV/atom
Formation energy
-1.3346
eV/atom
Corrected total energy
-128.0513
eV
Raw total energy
-122.4330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0663
eV
DOS at Fermi level
7.4194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1137_spg141

Decomposition

Dy2O3 DyPO4 P

Computed at

2023-05-08 08:05:20.849908

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: agm005252517).

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 agm005252517
data_agm005252517
_cell_length_a     7.94645
_cell_length_b     7.94645
_cell_length_c     7.94645
_cell_angle_alpha  104.38761
_cell_angle_beta   104.38761
_cell_angle_gamma  120.20128
_cell_volume       375.95562
_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 0.12500 0.87500 0.25000 1.00000
  Dy2 Dy 0.62500 0.87500 0.75000 1.00000
  Dy3 Dy 0.12500 0.37500 0.25000 1.00000
  Dy4 Dy 0.12500 0.87500 0.75000 1.00000
  P1 P 0.02750 0.23864 0.78886 1.00000
  P2 P 0.44977 0.23864 0.21114 1.00000
  P3 P 0.48864 0.19977 0.71114 1.00000
  P4 P 0.80023 0.51136 0.28886 1.00000
  P5 P 0.22250 0.51136 0.71114 1.00000
  P6 P 0.48864 0.77750 0.28886 1.00000
  P7 P 0.76136 0.55023 0.78886 1.00000
  P8 P 0.76136 0.97250 0.21114 1.00000
  O1 O 0.78134 0.12803 0.65330 1.00000
  O2 O 0.47473 0.12803 0.34670 1.00000
  O3 O 0.37803 0.22473 0.84670 1.00000
  O4 O 0.77527 0.62197 0.15330 1.00000
  O5 O 0.46866 0.62197 0.84670 1.00000
  O6 O 0.37803 0.53134 0.15330 1.00000
  O7 O 0.87197 0.52527 0.65330 1.00000
  O8 O 0.87197 0.21866 0.34670 1.00000
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